JAZL/ChemGist-CHON huggingface dataset:
Compound: 4-Vinylphenol
SMILES: Oc1ccc(C=C)cc1
InChIKey: FUGYGGDSWSUORM-UHFFFAOYSA-N
Synonyms: 4-Vinylphenol, 4-Hydroxystyrene, 2628-17-3, 4-ETHENYLPHENOL, p-Vinylphenol, Phenol, 4-ethenyl-, p-Hydroxystyrene, Phenol, P-vinyl-, FEMA No. 3739, OA7V1SM8YL, CHEBI:1883, RefChem:527097, 220-103-6, 4-Vinylphenol, 10 wt.% In propylene glycol, MFCD00017593, C8H8O, CHEMBL349881, EINECS 220-103-6, UNII-OA7V1SM8YL, BRN 0506844, paravinyl phenol, 4-VP, p-Hydroxystyrene; p-Vinylphenol; 4-Ethenylphenol; 4-Hydroxystyrene, p-vinyl phenol, Para-vinylphenol, DTXSID7073301, 4-Ethenyl-phenol, 4-Hydroxy styrene, VINYLPHENOL, P-, 4-Hydroxystyrene solution, SCHEMBL59328, P-VINYLPHENOL [FHFI], 4-06-00-03775 (Beilstein Handbook Reference), SCHEMBL560320, orb1308882, SCHEMBL1231650, SCHEMBL1481568, SCHEMBL4197734, SCHEMBL4199476, SCHEMBL13341430, BDBM50017833, NSC114470, AKOS015891246, CS-W005288, DS-6347, EBC-615454, FV30983, FV71588, HY-W005288, NSC-114470, SY062083, 4-Vinylphenol 10 wt.% In propylene glycol, DB-008431, 4-Vinylphenol, 10 wt % in propylene glycol, NS00005416, 4-Vinylphenol (10 wt % in propylene glycol), C05627, EN300-252561, F240601, Q4637201
Theoretical properties:
molecular_formula: C8H8O
molecular_weight: 120.15 g/mol
exact_mass: 120.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 73.5 °C
solubility: soluble in water; slightly soluble in fat
Descriptions:
pubchem: 4-hydroxystyrene is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from a hydride of a styrene.
chebi: A member of the class of  phenols that is  styrene carrying a hydroxy substituent at position 4.
wikipedia: 4-Vinylphenol is an organic compound with the formula C2H3C6H4OH.  It is the most studied of the three isomeric vinylphenols. It is a white volatile solid.
Compound: 6 alpha-hydroxynaloxone
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1[C@@H](O)CC[C@@]4(O)[C@H](N(CC=C)CC5)C3
InChIKey: HMWHERQFMBEHNG-AQQQZIQISA-N
Synonyms: 6 alpha-hydroxynaloxone, 6 Alpha-naloxol, RefChem:913618, (5 alpha,6 alpha)-4,5-epoxy-17-(2-propenyl)morphinan-3,6,14-triol, 6-Alpha Naloxol, 20410-95-1, 6alpha-Naloxol, Alpha-Naloxol, 6a-Naloxol, FLW43Q2H9L, (4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol, Morphinan-3,6,14-triol, 4,5-epoxy-17-(2-propen-1-yl)-, (5.alpha.,6.alpha.)-, 6-Alpha-Naloxol (1.0mg/ml in Acetonitrile), 6alpha-Hydroxynaloxone, UNII-FLW43Q2H9L, 6-alpha-Naloxol, DTXSID20942579, (6alpha)-6-naloxol, Naloxone Impurity 21, .ALPHA.-NALOXOL, .ALPHA.-NALOXOL [MI], orb1992970, SCHEMBL11921836, CHEBI:190533, 6-HYDROXYNALOXONE, (-)-, 6-NALOXOL, (6.ALPHA.)-, ARD159598, AKOS030526708, EN-2265, NCGC00485892-01, DA-70283, HY-12799, NS00097779, T10180, Q6961013, (5alpha,6alpha)-4,5-Epoxy-17-(2-propenyl)morphinan-3,6,14-triol, 17-(Prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-3,6alpha,14-triol, MORPHINAN-3,6.ALPHA.,14-TRIOL, 17-ALLYL-4,5.ALPHA.-EPOXY-, (4R,4aS,7S,7aR,12bS)-3-allyl-1,2,3,4,5,6,7,7a-octahydro-4aH-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol, (4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzouro[3,2-e]isoquinoline-4a,7,9-triol
Theoretical properties:
molecular_formula: C19H23NO4
molecular_weight: 329.4 g/mol
exact_mass: 329.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 73.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-Alpha Naloxol is a member of phenanthrenes.
Compound: beta-Naloxol
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1[C@H](O)CC[C@@]4(O)[C@H](N(CC=C)CC5)C3
InChIKey: HMWHERQFMBEHNG-CSJNCLCHSA-N
Synonyms: beta-Naloxol, .BETA.-NALOXOL, QY92ZV4EHS, .BETA.-NALOXOL [MI], N-ALLYL-14-HYDROXY-7,8-DIHYDRONORISOMORPHINE, (5.ALPHA.,6.BETA.)-4,5-EPOXY-17-(2-PROPEN-1-YL)MORPHINAN-3,6,14-TRIOL, MORPHINAN-3,6,14-TRIOL, 4,5-EPOXY-17-(2-PROPEN-1-YL)-, (5.ALPHA.,6.BETA.)-, MORPHINAN-3,6,14-TRIOL, 4,5-EPOXY-17-(2-PROPENYL)-, (5.ALPHA.,6.BETA.)-, RefChem:199853, (5ALPHA,6BETA)-4,5-EPOXY-17-(2-PROPEN-1-YL)MORPHINAN-3,6,14-TRIOL, MORPHINAN-3,6,14-TRIOL, 4,5-EPOXY-17-(2-PROPEN-1-YL)-, (5ALPHA,6BETA)-, MORPHINAN-3,6,14-TRIOL, 4,5-EPOXY-17-(2-PROPENYL)-, (5ALPHA,6BETA)-, 53154-12-4, DTXSID80201230, Naloxone Impurity 22, 6.BETA.-NALOXOL, SCHEMBL22224716, PD057723, 17-(Prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-3,6beta,14-triol, (4R,4aS,7R,7aR,12bS)-3-allyl-1,2,3,4,5,6,7,7a-octahydro-4aH-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
Theoretical properties:
molecular_formula: C19H23NO4
molecular_weight: 329.4 g/mol
exact_mass: 329.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 73.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: β-Funaltrexamine (β-FNA) is an irreversible (covalently bonding) opioid antagonist that was used to create the first crystal structure of the μ-opioid receptor (MOR). It is selective for antagonism of the MOR over the δ-opioid receptor (DOR) and κ-opioid receptor (KOR). Chemically, it is a naltrexone derivative with a methyl-fumaramide group in the 6-position. In addition to its MOR irreversible antagonism, β-FNA is a reversible agonist of the κ-opioid receptor (KOR) and produces KOR-mediated analgesic effects in animals. This has limited its usefulness and contributed to the development of methocinnamox as a more selective functionally irreversible antagonist of the MOR with no significant opioid agonistic actions.
SMILES: OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
InChIKey: OJISWRZIEWCUBN-QIRCYJPOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A geranylgeraniol in which all four double bonds have <i>E</i>- (<i>trans</i>-) geometry.
Compound: SCHEMBL29506216
SMILES: O=C(O)C1=C[C@H](c2c(O)cc(C(CCCCCC)(C)C)cc2O)[C@@H](C(=C)C)CC1
InChIKey: LDMILSDGSQMZOB-UXHICEINSA-N
Synonyms: SCHEMBL29506216, DTXSID001029794, Q5636158, (3S,4S)-3-[2,6-Dihydroxy-4-(2-methyl-2-octanyl)phenyl]-4-isopropenyl-1-cyclohexene-1-carboxylic acid, (3S,4S)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid
Theoretical properties:
molecular_formula: C25H36O4
molecular_weight: 400.5 g/mol
exact_mass: 400.26135963 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 29
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Delta8-THCQ
SMILES: O=C1C=2OC([C@@H]3CC=C(C[C@H]3C2C(=O)C=C1CCCCC)C)(C)C
InChIKey: GOZGLSHDDOJPJS-HZPDHXFCSA-N
Synonyms: Delta8-THCQ, 19542-59-7, HU-336, UT665EY7F2, (6aR,10aR)-6,6,9-trimethyl-3-pentyl-1H,4H,6H,6aH,7H,10H,10aH-cyclohexa[c]isochromene-1,4-dione, (6aR,10aR)-6a,7,10,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-1H-dibenzo(b,d)pyran-1,4(6H)-dione, 1H-Dibenzo(b,d)pyran-1,4(6H)-dione, 6a,7,10,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, (6ar-trans)-, (6aR,10aR)-6,6,9-Trimethyl-3-pentyl-1H,4H,6H,6ah,7H,10H,10ah-cyclohexa(C)isochromene-1,4-dione, UNII-UT665EY7F2, orb2814646, CHEMBL2111830, SCHEMBL25368610, delta6-Tetrahydrocannabinol quinone, DTXSID401029796, .DELTA.6-TETRAHYDROCANNABINOL QUINONE, Q5636160, (6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,10,10a-tetrahydro-1H-benzo[c]chromene-1,4(6H)-dione, 1H-DIBENZO(B,D)PYRAN-1,4(6H)-DIONE, 6A.BETA.,7,10,10A.ALPHA.-TETRAHYDRO-6,6,9-TRIMETHYL-3-PENTYL-, 1H-Dibenzo(b,d)pyran-1,4(6H)-dione, 6abeta,7,10,10aalpha-tetrahydro-6,6,9-trimethyl-3-pentyl-
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Δ8-Tetrahydrocannabinol (delta-8-THC, Δ8-THC) is a psychoactive cannabinoid found in the Cannabis plant. It is an isomer of Δ9-tetrahydrocannabinol (delta-9-THC, Δ9-THC), with which it co-occurs in hemp; natural quantities of ∆8-THC found in hemp are low. Psychoactive effects are similar to that of Δ9-THC, with central effects occurring by binding to cannabinoid receptors found in various regions of the brain.
Partial synthesis of ∆8-THC was published in 1941 by Roger Adams and colleagues at the University of Illinois.
After the 2018 United States farm bill was signed, ∆8-THC products synthesized from industrial hemp by acid-catalyzed cyclization experienced a rise in popularity; THC products have been sold in licensed recreational cannabis and medical cannabis industries within the United States in California, Pennsylvania, and medicinally licensed in Michigan and Oregon. According to a March 2024 study, 11% of US twelfth graders in the study had used ∆8-THC over the past 12 months.
Compound: CBNQ
SMILES: O=C1C=2OC(c3ccc(cc3C2C(=O)C=C1CCCCC)C)(C)C
InChIKey: UFDYTRQMIXJHTH-UHFFFAOYSA-N
Synonyms: CBNQ, HU-345, CHEMBL127671, 731773-46-9, 6,6,9-Trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dione, SCHEMBL12703115, SCHEMBL29387883, DTXSID101029797, BDBM50541571, HY-W716865, Q5636159, 6,6,9-trimethyl-3-pentyl-1H-benzo[c]chromene-1,4(6H)-dione, HU-345; CBNQ; 6,6,9-trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dione
Theoretical properties:
molecular_formula: C21H24O3
molecular_weight: 324.4 g/mol
exact_mass: 324.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: HU-345 (Cannabinolquinone, CBNQ) is a drug that is able to inhibit aortic ring angiogenesis more potently than the parent compound cannabinol (CBN).  It exhibits no psychoactive effects.
HU-345 is made via the oxidation of CBN or THC.
SMILES: O[C@@H]1C(/C(=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC3)(CCC2)C)/C[C@H](C1)O)=C
InChIKey: HKXBNHCUPKIYDM-HBZIUUSASA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 619294-35-8
SMILES: n1(c2c(cccc2)c(c1)Cc3c4c(ccc3)cccc4)CCCCC
InChIKey: TYBRSILIYTUTSQ-UHFFFAOYSA-N
Synonyms: 619294-35-8, JWH-175, 1H-Indole, 3-(1-naphthalenylmethyl)-1-pentyl-, 3S82KAS832, 3-(1-Naphthalenylmethyl)-1-pentyl-1H-indole, 3-(naphthalen-1-ylmethyl)-1-pentyl-1H-indole,, RefChem:150682, TYBRSILIYTUTSQ-UHFFFAOYSA-N, JWH 175, 3-(NAPHTHALEN-1-YLMETHYL)-1-PENTYLINDOLE, 3-[(Naphthalen-1-yl)methyl]-1-pentyl-1H-indole, UNII-3S82KAS832, 3-(Naphthalen-1-ylmethyl)-1-pentyl-1H-indole, C24H25N, SCHEMBL17464416, SCHEMBL29387653, DTXSID90717796, UZA29435, MFCD29919407, 3-(1-naphthylmethyl)-1-pentyl-indole, (1-pentylindol-3-yl)naphthalen-1-ylmethane, NS00017542, Q6109199
Theoretical properties:
molecular_formula: C24H25N
molecular_weight: 327.5 g/mol
exact_mass: 327.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 4.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JWH-175 is a drug from the naphthylmethylindole family which acts as a cannabinoid receptor agonist. It was invented by the scientist John W. Huffman and colleagues at Clemson University. JWH-175 is closely related to the widely used cannabinoid designer drug JWH-018, but with the ketone bridge replaced by a simpler methylene bridge. It is several times weaker than JWH-018, having a binding affinity at the CB1 receptor of 22 nM, though some derivatives substituted at the 4-position of the naphthyl ring have potency more closely approaching that of the equivalent naphthoylindoles. This makes JWH-175 considerably less potent than most synthetic cannabinoid drugs used in synthetic cannabis blends, and it is unclear if JWH-175 has ever been used for this purpose. However it has still been explicitly banned in several jurisdictions including Russia and some Australian states, in order to stop its potential use as an ingredient in such products.  In the United States, all CB1 receptor agonists of the 3-(1-naphthylmethane)indole class such as JWH-175 are Schedule I Controlled Substances.
Compound: JTE 7-31
SMILES: O=C1N(Cc2c1ccc(c2NCCCCC)OC)CCc3ccc(O)cc3
InChIKey: FMUMUYFMLZGXJR-UHFFFAOYSA-N
Synonyms: JTE 7-31, 194358-72-0, UNII-7MV5OX2NX0, 7MV5OX2NX0, 2-(2-(4-hydroxyphenyl)ethyl)-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one, jte-7-31, CHEMBL3410826, 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one, 1H-Isoindol-1-one, 2,3-dihydro-2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-, 2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one, 1H-ISOINDOL-1-ONE, 2,3-DIHYDRO-2-(2-(4-HYDROXYPHENYL)ETHYL)-5-METHOXY-4-(PENTYLAMINO)-, 2-(4-hydroxyphenethyl)-5-methoxy-4-(pentylamino)isoindolin-1-one, SCHEMBL4410647, DTXSID50598386, JTE7-31, BDBM50073000, AKOS040745908, CJ175155, HY-122281, CS-0083345, NS00075350, Q6109071
Theoretical properties:
molecular_formula: C22H28N2O3
molecular_weight: 368.5 g/mol
exact_mass: 368.20999276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 27
topological_polar_surface_area: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: JTE 7-31 is a selective cannabinoid receptor agonist invented by Japan Tobacco. It is a reasonably highly selective CB2 agonist, but still retains appreciable affinity at CB1, with a Ki of 0.088nM at CB2 vs 11nM at CB1.
Compound: statine
SMILES: O=C(O)C[C@H](O)[C@@H](N)CC(C)C
InChIKey: DFVFTMTWCUHJBL-BQBZGAKWSA-N
Synonyms: statine, 49642-07-1, YTC77XR1EK, DTXSID00964315, 4-Amino-3-hydroxy-6-methylheptanoic acid, RefChem:185379, DTXCID701392017, 633-354-5, (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid, MFCD00037277, heptanoic acid, 4-amino-3-hydroxy-6-methyl-, (3S,4S)-, Statine Hydrochloride, UNII-YTC77XR1EK, (3S,4S)-STATINE, STATINE [MI], SCHEMBL8594, STATINE, (-)-, (3s,4s)-4-amino-3-hydroxy-6-methyl-heptanoic acid, orb1708457, AKOS028114708, CS-7998, DA-78036, FA107875, PD102686, HY-101877, Q7604197, InChI=1/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s
Theoretical properties:
molecular_formula: C8H17NO3
molecular_weight: 175.23 g/mol
exact_mass: 175.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 83.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Statine is a gamma amino acid that occurs twice in the sequence of pepstatin, a protease inhibitor that is active against pepsin and other acid proteases. It is thought to be responsible for the inhibitory activity of pepstatin because it mimics the tetrahedral transition state of peptide catalysis.
Compound: 3,4-Dimethylmethcathinone
SMILES: O=C(c1cc(c(C)cc1)C)C(NC)C
InChIKey: IBZRXTVDTGVBIS-UHFFFAOYSA-N
Synonyms: 3,4-Dimethylmethcathinone, 3,4-DMMC, C4EW58DTW5, 1082110-00-6, J3.065.113H, DTXSID501016968, 1-Propanone, 1-(3,4-dimethylphenyl)-2-(methylamino)-, RefChem:910644, DTXCID601475153, 1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one, 3,4-DMMC HCl, 3,4-Dimethylmethcathinone hydrochloride, (+/-)-1-(3,4-Dimethylphenyl)-2-(methylamino)propan-1-one, UNII-C4EW58DTW5, SCHEMBL29392102, CHEBI:189377, IBZRXTVDTGVBIS-UHFFFAOYSA-N, PD048189, NS00015356, 1-(3,4-dimethylphenyl)-2-methylaminopropan-1-one, Q4634067
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4-DMMC is an aromatic ketone.
wikipedia: 3,4-Dimethylmethcathinone (3,4-DMMC) is a stimulant drug first reported in 2010 as a designer drug analogue of mephedrone, apparently produced in response to the banning of mephedrone, following its widespread abuse in many countries in Europe and around the world. 3,4-DMMC has been seized as a designer drug in Australia. In vitro, 3,4-DMMC was shown to be a monoamine transporter substrate that potently inhibits norepinephrine and serotonin reuptake, and to a lesser extent dopamine reuptake.
Compound: N-Methyltyramine
SMILES: Oc1ccc(CCNC)cc1
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
Synonyms: N-Methyltyramine, 370-98-9, 4-[2-(Methylamino)ethyl]phenol, Methyl-4-tyramine, 4-(2-(Methylamino)ethyl)phenol, 4-Hydroxy-N-methylphenethylamine, p-(2-Methylaminoethyl)phenol, WIN 5582, Phenol, 4-[2-(methylamino)ethyl]-, Phenol, 4-(2-(methylamino)ethyl)-, G3S4E2F7TA, NSC-113958, CHEBI:17458, DTXSID60190496, N-methyltyrosamine, RefChem:163914, DTXCID70112987, 206-731-3, N-Methyl-p-tyramine, 4-(2-METHYLAMINO-ETHYL)-PHENOL, Tyramine, N-methyl-, MFCD00870493, p-(2-(Methylamino)ethyl)phenol, NSC 113958, N-Methyl-4-tyramine, p-[2-(Methylamino)ethyl]phenol, 4-(2-Methylaminoethyl)phenol, CHEMBL5169925, Phenol, p-[2-(methylamino)ethyl]-, n-methyl tyramine, 4-(2-(methylamino)ethyl)-Phenol, 4-[2-(methylamino)ethyl]-Phenol, PHENOL, P-(2-(METHYLAMINO)ETHYL)-, benzene, 1-hydroxy-4-(2-methylamino)ethyl-, N-methyl-N-(2-[4-hydroxyphenyl]ethyl)amine, N-METHYL-N-(2-(4-HYDROXYPHENYL)ETHYL)AMINE, EINECS 206-731-3, UNII-G3S4E2F7TA, BRN 2357129, methyl tyramine, 4-Hydroxy-N-methylphenethylamine; Methyl-4-tyramine; p-(2-(Methylamino)ethyl)phenol, PHENOL, p-(2-METHYLAMINOETHYL)-, 4-13-00-01790 (Beilstein Handbook Reference), SCHEMBL274906, orb1984092, SCHEMBL5741052, SCHEMBL7528215, p-[2-(methylamino)ethyl]-Phenol, {p-[2-(Methylamino)ethyl]phenol}, BDBM50601684, NSC113958, AKOS006273439, EBC-616689, FS-4906, HY-W153897, NCGC00488573-01, SY037501, CS-0210311, NS00030156, N-methyl-N-(2-[4-hydroxyphenyl]ethyl) amine, C02442, EN300-233508, G78327, AA-504/21027007, Q309527, BRD-K79134921-001-01-2, p-(2-(Methylamino)ethyl)phenol,4-Hydroxy-N-methylphenethylamine, Methyl-4-tyramine
Theoretical properties:
molecular_formula: C9H13NO
molecular_weight: 151.21 g/mol
exact_mass: 151.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methyltyramine is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.
wikipedia: N-Methyltyramine (NMT), also known as 4-hydroxy-N-methylphenethylamine, is a human trace amine and natural phenethylamine alkaloid found in a variety of plants. As the name implies, it is the N-methyl analog of tyramine, which is a well-known biogenic trace amine with which NMT shares many pharmacological properties. Biosynthetically, NMT is produced by the N-methylation of tyramine via the action of the enzyme phenylethanolamine N-methyltransferase in humans and tyramine N-methyltransferase in plants.
Compound: 6837-24-7
SMILES: O=C1N(C2CCCCC2)CCC1
InChIKey: PZYDAVFRVJXFHS-UHFFFAOYSA-N
Synonyms: 6837-24-7, 1-cyclohexylpyrrolidin-2-one, N-Cyclohexyl-2-pyrrolidone, 2-Pyrrolidinone, 1-cyclohexyl-, N-Cyclohexylpyrrolidone, Cyclohexyl pyrrolidone, 7IM8P1VVNM, DTXSID7044716, DTXCID5024716, 1-cyclohexylpyrrolidone, RefChem:163139, 229-919-7, 1-Cyclohexyl-2-pyrrolidone, 1-Cyclohexyl-2-pyrrolidinone, N-Cyclohexylpyrrolidinone, MFCD00003191, 1-cyclohexyl-pyrrolidin-2-one, EINECS 229-919-7, UNII-7IM8P1VVNM, BRN 0121832, Cyclohexyl-2-pyrrolidone, n-cyclohexyl-2-pyrrolidinone, SCHEMBL22889, 5-21-06-00331 (Beilstein Handbook Reference), MLS006026927, SCHEMBL2183918, SCHEMBL7618771, CHEMBL3183929, Tox21_301467, SBB057294, CYCLOHEXYL-2-PYRROLIDONE, N-, AKOS005207120, AC-7584, CS-W017828, NCGC00256195-01, BS-23742, SMR001551746, CAS-6837-24-7, DB-055143, NS00019536, ST50308412, E79210, F049953, Q10859668, 1-Cyclohexyl-2-pyrrolidone, High-boiling aprotic solvent., 99%, InChI=1/C10H17NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h9H,1-8H
Theoretical properties:
molecular_formula: C10H17NO
molecular_weight: 167.25 g/mol
exact_mass: 167.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: N-Cyclohexyl-2-pyrrolidone or CHP is a yellow to colorless liquid. It has a low vapor pressure, and is nearly odorless. It has a low solubility in water, but is soluble in a variety of organic solvents.
CHP is used in the electronics industry as a photoresist stripper (usually in combination with other solvents like N-methyl-2-pyrrolidone), and as a chemical polisher of copper in circuit board fabrication. It is also used in the textiles industry as a dye carrier in aramid fabrics.
Compound: Milacemide
SMILES: O=C(N)CNCCCCC
InChIKey: GJNNXIYZWIZFRH-UHFFFAOYSA-N
Synonyms: Milacemide, 2-(Pentylamino)acetamide, 76990-56-2, Milacemida, 2-n-pentylaminoacetamide, Milacemidum, Acetamide, 2-(pentylamino)-, 0HXT24RECU, DTXSID10227786, CP-1552S, CP-1552, RefChem:158854, DTXCID60150277, 982-667-6, Milacemide [INN], CHEMBL75838, Milacemidum [Latin], Milacemida [Spanish], Glyzac, Glyzan, UNII-0HXT24RECU, 2-Pentylamino-acetamide, N~2~-Pentylglycinamide, MLS006011519, SCHEMBL194513, orb1302224, SCHEMBL10423198, CHEBI:230831, 2-Pentylamino-acetamide(milacemide), BDA99056, BDBM50046768, CP-1552-S, EBC-08374, AKOS000251416, SMR004703294, TS-09086, CS-0970253, NS00121627, EN300-128867, G50169, SR-01000945041, Q5676259, SR-01000945041-1, BRD-K64338723-001-01-6, Z104536260
Theoretical properties:
molecular_formula: C7H16N2O
molecular_weight: 144.21 g/mol
exact_mass: 144.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Milacemide is a carboximidic acid.
wikipedia: Milacemide (INN) is an MAO-B inhibitor and glycine prodrug. It has been studied for its effects on human memory and as a potential treatment for the symptoms of Alzheimer's disease. Early clinical trials did not show positive results however, and the drug is now abandoned and it is sold as a nonprescription drug or supplement. While milacemide is not an amino-acid, it acts similarly to glycine in the brain.
Compound: Isoethcathinone
SMILES: O=C(C(NCC)c1ccccc1)C
InChIKey: GHVCNLDRNVGRJP-UHFFFAOYSA-N
Synonyms: Isoethcathinone, 1-(Ethylamino)-1-phenylpropan-2-one, 46GPN0YCU6, UNII-46GPN0YCU6, RefChem:201283, 65913-24-8, 2-Propanone, 1-(ethylamino)-1-phenyl-, 1-(Ethylamino)-1-phenylacetone, SCHEMBL15765595, DTXSID901029846, Q27258933
Theoretical properties:
molecular_formula: C11H15NO
molecular_weight: 177.24 g/mol
exact_mass: 177.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isoethcathinone is a designer drug with purportedly stimulant effects, first encountered in Ireland in 2010 and reported to the EMCDDA new drug monitoring service. It is unclear whether it has desirable pharmacological properties in its own right, or is merely an impurity from the synthesis of ethcathinone.