JAZL/ChemGist-CHON huggingface dataset:
Compound: Valeraldehyde
SMILES: O=CCCCC
InChIKey: HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Synonyms: Valeraldehyde, PENTANAL, 110-62-3, n-Valeraldehyde, n-Pentanal, Valeric aldehyde, Valeral, Valeryl aldehyde, Amylaldehyde, Amyl aldehyde, Butyl formal, Valeric acid aldehyde, Valerylaldehyde, n-Valeric aldehyde, Valerianic aldehyde, FEMA No. 3098, FEMA Number 3098, DTXSID7021653, NSC-35404, B975S3014W, DTXCID001653, CHEBI:84069, RefChem:52381, 203-784-4, Pentyl aldehyde, 1-pentanal, MFCD00007026, pentan-1-al, NSC 35404, n-C4H9CHO, CHEMBL18602, Valeraldehyde(Pentanal), Pentanaldehyde, n-Valeraldehyde (natural), CCRIS 3220, HSDB 851, EINECS 203-784-4, UN2058, BRN 1616304, pentylaldehyde, AI3-16105, UNII-B975S3014W, pentan-1-one, Aldehydes, C5, n-BuCHO, Valeraldehyde, 97%, N-Valeraldehyde, 8CI, pentanal (valeraldehyde), PENTANAL [HSDB], Valeraldehyde [UN2058] [Flammable liquid], EC 203-784-4, VALERALDEHYDE [FCC], SCHEMBL2822, WLN: VH4, SCHEMBL28721, N-VALERALDEHYDE [MI], 4-01-00-03268 (Beilstein Handbook Reference), SCHEMBL356856, SCHEMBL506697, SCHEMBL919371, Valeraldehyde, glass-distilled, Valeraldehyde, >=97%, FG, N-VALERALDEHYDE [FHFI], SCHEMBL1387748, SCHEMBL2328195, SCHEMBL3972060, SCHEMBL9021402, SCHEMBL9063993, SCHEMBL13560414, SCHEMBL17492590, FEMA 3098, MSK1917, Valeraldehyde, analytical standard, NSC35404, STR03921, Tox21_300061, BBL027632, BDBM50028837, EBC-47568, LMFA06000251, STL194259, AKOS000119170, DB01919, UN 2058, NCGC00091722-01, NCGC00091722-02, NCGC00253979-01, CAS-110-62-3, FV176693, PNO, NS00006977, V0001, EN300-19158, Valeraldehyde [UN2058]  [Flammable liquid], F094967, Q420652, F2190-0583, Z104472992, InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 6
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: POWERFUL, ACRID, PUNGENT ODOR
boiling_point: 216 to 217 °F at 760 mmHg (NTP, 1992)
melting_point: -132.7 °F (NTP, 1992)
density: 0.811 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 53.6 °F (NTP, 1992)
vapor_pressure: 50 mmHg at 77 °F (NTP, 1992)
Descriptions:
pubchem: Pentanal is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite.
chebi: A saturated fatty aldehyde composed from five carbons in a straight chain.
chembl: PENTANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentanal (also called valeraldehyde) is the organic compound  with molecular formula C4H9CHO. Classified as an alkyl aldehyde, it is a colorless volatile liquid.  Its odor is described as fermented, bready, fruity, nutty, berry.
Compound: Beatrice
SMILES: O(c1c(cc(OC)c(c1)C)CC(NC)C)C
InChIKey: IWYGVDBZCSCJGT-UHFFFAOYSA-N
Synonyms: Beatrice, Beatrice (psychedelic), 4TM7A9W7KW, CHEMBL19044, 92206-37-6, 2,5-Dimethoxy-N,alpha,4-trimethylbenzeneethanamine, BRN 2108149, Phenethylamine, 2,5-dimethoxy-alpha,N,4-trimethyl-, 2,5-Dimethoxy-alpha,N,4-trimethylphenethylamine, 1-(2,5-dimethoxy-4-methylphenyl)-N-methylpropan-2-amine, UNII-4TM7A9W7KW, SCHEMBL5306335, DTXSID20947125, BDBM50222220, N-methyl-2,5-dimethoxy-4-methylamphetamine, Q4877113, 2,5-DIMETHOXY-N,.ALPHA.,4-TRIMETHYLBENZENEETHANAMINE, Benzeneethanamine, 2,5-dimethoxy-N,alpha,4-trimethyl-, (+/-)-, BENZENEETHANAMINE, 2,5-DIMETHOXY-N,.ALPHA.,4-TRIMETHYL-, (+/-)-
Theoretical properties:
molecular_formula: C13H21NO2
molecular_weight: 223.31 g/mol
exact_mass: 223.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 30.5 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: Beatrice may refer to:

Beatrice (given name)
Compound: 17097-73-3
SMILES: O(c1c(OC)cc(CC(N)CC)cc1OC)C
InChIKey: DCYONQVUAUEKAJ-UHFFFAOYSA-N
Synonyms: 17097-73-3, RefChem:1076500, alpha-Ethyl-3,4,5-trimethoxybenzeneethanamine, alpha-Ethylmescaline, 1-(3,4,5-trimethoxyphenyl)butan-2-amine, LT8WCD9HNK, Benzeneethanamine, alpha-ethyl-3,4,5-trimethoxy-, BRN 2977917, alpha-Ethyl-3,4,5-trimethoxyphenethylamine, 1-(3,4,5-Trimethoxyphenyl)butane-2-amine, UNII-LT8WCD9HNK, 3,4,5-Trimethoxy-alpha-ethylphenethylamine, Phenethylamine, alpha-ethyl-3,4,5-trimethoxy-, .ALPHA.-ETHYL MESCALINE, SCHEMBL20970858, DTXSID30937911, GLXC-02123, AKOS005849757, 1-(3,4,5-Trimethoxy-benzyl)-propylamine, Q4651327
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: α-Ethylmescaline (AEM or 3,4,5-trimethoxy-α-ethylphenethylamine) is a chemical compound of the phenethylamine and phenylisobutylamine families related to the psychedelic drug mescaline. It is the analogue of mescaline and TMA with an ethyl group at the α position of the side chain.
Compound: Allylescaline
SMILES: O(c1c(OC)cc(CCN)cc1OC)CC=C
InChIKey: JNUAYHHGCXYBHX-UHFFFAOYSA-N
Synonyms: Allylescaline, 39201-75-7, 3,5-DIMETHOXY-4-(ALLYLOXY)PHENETHYLAMINE, J39IWS08EN, 4-Allyloxy-3,5-dimethoxyphenethylamine, 3,5-DIMETHOXY-4-(2-PROPEN-1-YLOXY)BENZENEETHANAMINE, BENZENEETHANAMINE, 3,5-DIMETHOXY-4-(2-PROPEN-1-YLOXY)-, RefChem:110906, UNII-J39IWS08EN, 3,5-Dimethoxy-4-(2-propenyloxy)benzeneethanamine, 2-(3,5-dimethoxy-4-prop-2-enoxyphenyl)ethanamine, Benzeneethanamine, 3,5-dimethoxy-4-(2-propenyloxy)-, SCHEMBL20970915, DTXSID80660348, PBA20175, AKOS005930490, 3,5-Dimethoxy-4-allyloxyphenethylamine, DB-347848, NS00018397, Q4733442, 2-{3,5-Dimethoxy-4-[(prop-2-en-1-yl)oxy]phenyl}ethan-1-amine, Allylescaline; Benzeneethanamine, 3,5-dimethoxy-4-(2-propen-1-yloxy)-; Benzeneethanamine, 3,5-dimethoxy-4-(2-propenyloxy)- (9CI); 3,5-Dimethoxy-4-(allyloxy)phenethylamine; 4-Allyloxy-3,5-dimethoxyphenethylazan
Theoretical properties:
molecular_formula: C13H19NO3
molecular_weight: 237.29 g/mol
exact_mass: 237.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Allylescaline (AL), or allylmescaline, also known as 4-allyloxy-3,5-dimethoxyphenethylamine, is a psychedelic drug of the phenethylamine and scaline families related to mescaline. It is taken orally.
The drug acts as an agonist of the serotonin 5-HT2 receptors, including the serotonin 5-HT2A receptor. It is closely related to other scalines including mescaline, escaline, and proscaline, among others.
Allylescaline was first described in the scientific literature by Otakar Leminger in 1972. Subsequently, it was further described by Alexander Shulgin in his 1991 book PiHKAL (Phenethylamines I Have Known and Loved). It was encountered as a novel designer drug in 2013.
Compound: CA 4DP;CA 4P;Combretastatin A4 disodium phosphate
SMILES: O(c1c(OC)cc(C(O)Cc2cc(O)c(OC)cc2)cc1OC)C
InChIKey: LGZKGOGODCLQHG-UHFFFAOYSA-N
Synonyms: CA 4DP;CA 4P;Combretastatin A4 disodium phosphate, SCHEMBL19956, CHEMBL151766, SCHEMBL30334938, NSC600168, NSC-600168, Benzeneethanol (9CI),4,5-trimethoxyphenyl)-, B817373-K284
Theoretical properties:
molecular_formula: C18H22O6
molecular_weight: 334.4 g/mol
exact_mass: 334.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 77.4 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.
Compound: Ecgonidine methyl ester mesylate
SMILES: O=C(OC)C1=CC[C@@H]2N([C@@H]1CC2)C
InChIKey: MPSNEAHFGOEKBI-IONNQARKSA-N
Synonyms: Ecgonidine methyl ester mesylate, SCHEMBL411420, Methyl (1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
Theoretical properties:
molecular_formula: C10H15NO2
molecular_weight: 181.23 g/mol
exact_mass: 181.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL25658
SMILES: O=C(O)C1=CC[C@H]2N[C@@H]1CC2
InChIKey: ZAZOGAHQAWUCJK-IYSWYEEDSA-N
Synonyms: SCHEMBL25658, NS00042268
Theoretical properties:
molecular_formula: C8H11NO2
molecular_weight: 153.18 g/mol
exact_mass: 153.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ecgonine, derivative of
SMILES: O=C(O)C1=CCC2N(C1CC2)C
InChIKey: HZGRVVUQEIBCMS-UHFFFAOYSA-N
Synonyms: Ecgonine, derivative of, SCHEMBL25660, DTXSID00901169, (1R)-8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid, NS00005263, Q56085723, 8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid, 8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid #, 8-Azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid, 8-methyl-, (1R)-
Theoretical properties:
molecular_formula: C9H13NO2
molecular_weight: 167.20 g/mol
exact_mass: 167.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ecgonine is a tropane alkaloid (alkaloid derivative of tropane) found naturally in coca leaves. It has a close structural relation to cocaine: it is both a metabolite and a precursor, and as such, it is a controlled substance in many jurisdictions, as are some substances which can be used as precursors to ecgonine itself.
Structurally, ecgonine is a cycloheptane derivative with a nitrogen bridge. It is obtained by hydrolysis of cocaine with acids or alkalis, and crystallizes with one molecule of water, the crystals melting at 198–199 °C. It is levorotary, and on warming with alkalis gives iso-ecgonine, which is dextrorotary.
It is a tertiary base, and has the properties of an acid and an alcohol. It is the carboxylic acid corresponding to tropine, for it yields the same products on oxidation, and by treatment with phosphorus pentachloride is converted into anhydroecgonine, C9H13NO2, which, when heated to 280 °C with hydrochloric acid, eliminates carbon dioxide and yields tropidine, C8H13N.
An alkaloid that contains methylecgonine is called isococamine. It is worth pointing out that the structure on the pubchem website is different from the one quoted in John Glasby's book of alkaloids.
Compound: (+-)-Massoia lactone
SMILES: O=C1OC(CC=C1)CCCCC
InChIKey: NEDIAPMWNCQWNW-UHFFFAOYSA-N
Synonyms: (+-)-Massoia lactone, RefChem:390742, 6-Pentyl-5,6-dihydro-2H-pyran-2-one, (+/-)-Massoilactone, 5,6-Dihydro-6-pentyl-2H-pyran-2-one, 2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, 2-decen-5-olide, (+/-)-MASSOIA LACTONE, KUC3Q7KGG6, Massoilactone, (+/-)-, (R)-massoia lactone, EINECS 259-359-9, C-10-Massoia lactone, UNII-KUC3Q7KGG6, (.+/-.)-Massoilactone, 5-Hydroxy-2-decenoic acid, delta-lactone (natural), orb2564102, SCHEMBL1686964, CHEMBL1991946, DTXSID80866186, CHEBI:195785, DEC-2-ENO-1,5-LACTONE, (+/-)-MASSOJA DECALACTONE, HY-N7435, 6-pentyl-5,6-dihydro-pyran-2-one, MFCD19982766, NSC720841, NSC-720841, Massoia Lactone, natural, >=95%, FG, DA-65259, NCI60_041415, 6-Pentyl-5,6-dihydro-2H-pyran-2-one #, CS-0128864, NS00012255, ( inverted exclamation markA)-Massoia lactone, G84100, F559281, 5-Hydroxy-2-decenoic acid laquo deltaRaquo -lactone, Q6784821, 2-DECENOIC ACID, 5-HYDROXY-, .DELTA.-LACTONE, 5,6-Dihydro-6-pentyl-2H-pyran-2-one; 5-Hydroxy-2-decenoic Acid d-Lactone; (+/-)-Massoia Lactone; (+/-)-Massoja Decalactone; 2-Decen-5-olide;
Theoretical properties:
molecular_formula: C10H16O2
molecular_weight: 168.23 g/mol
exact_mass: 168.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 286.00 to 287.00 °C. @ 760.00 mm Hg
Descriptions:
pubchem: 5,6-Dihydro-6-pentyl-2H-pyran-2-one is a pyranone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Massoia lactone is an alkyl lactone derived from the bark of the Massoia tree (Cryptocaria massoia) which is found in Papua, Indonesia though the compound can also be found as a component of cane sugar molasses, cured tobacco, and the essential oil of Sweet Osmanthus (Osmanthus fragrans). Chemically, massoia lactone can be obtained as a minor product in transfer hydrogenation of 6-amyl-α-pyrone.
Known in the late 18th and early 19th centuries as massoy bark, massoia essential oil was once widely used as a natural coconut flavouring. Natural massoia lactone has been largely superseded by a synthetic alternative because the extraction process is expensive and the process of removing the bark kills the tree.
Massoia lactone has an odour that is described as sweet, coconut meat, lactonic, creamy, milky and waxy and, at a dilution of 20 ppm, a taste described as creamy, coconut, green, and slightly fruity.
Compound: 98537-41-8
SMILES: O(c1c(cc(OC)c(c1)C)C(OC)CN)C
InChIKey: VTEIFHQUZWABDE-UHFFFAOYSA-N
Synonyms: 98537-41-8, beta-Methoxy-2c-d, 2,5,beta-Trimethoxy-4-methylbenzeneethanamine, UNII-9PXE981731, J961.021I, 4-Methyl-2,5,beta-trimethoxyphenethylamine, Benzeneethanamine, beta,2,5-trimethoxy-4-methyl-, 9PXE981731, beta,2,5-Trimethoxy-4-methylbenzeneethanamine, BOD, 2-(2,5-Dimethoxy-4-methylphenyl)-2-methoxyethan-1-amine, (+/-)-2-(2,5-Dimethoxy-4-methylphenyl)-2-methoxyethylamine, BOD (psychedelic), Benzeneethanamine, .beta.,2,5-trimethoxy-4-methyl-, .BETA.-METHOXY-2C-D, SCHEMBL20970906, SCHEMBL29543986, DTXSID50660350, YDA53741, Q4836196, 2-(2,5-dimethoxy-4-methylphenyl)-2-methoxyethylamine, .BETA.,2,5-TRIMETHOXY-4-METHYLBENZENEETHANAMINE, 2,5,.BETA.-TRIMETHOXY-4-METHYLBENZENEETHANAMINE
Theoretical properties:
molecular_formula: C12H19NO3
molecular_weight: 225.28 g/mol
exact_mass: 225.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: BOD, also known as 4-methyl-2,5,β-trimethoxyphenethylamine or as β-methoxy-2C-D, is a psychedelic drug of the phenethylamine, 2C, and BOx families. It is the β-methoxy derivative of 2C-D. The drug is taken orally. BOD has been encountered as a novel designer drug.
Compound: 1,3-Benzodioxole-5-ethanamine, beta-methoxy-
SMILES: O1c2c(ccc(c2)C(OC)CN)OC1
InChIKey: KUTKTMOZFCYDLZ-UHFFFAOYSA-N
Synonyms: 1,3-Benzodioxole-5-ethanamine, beta-methoxy-, 73304-06-0, UNII-W7KI9V2RCE, W7KI9V2RCE, 3,4-Methylenedioxy-beta-methoxyphenethylamine, 2-(3,4-Methylenedioxyphenyl)-2-methoxyethylamine, beta-Methoxy-1,3-benzodioxole-5-ethanamine, (+/-)-2-(3,4-Methylenedioxyphenyl)-2-methoxyethylamine, BOH (drug), SCHEMBL20970856, DTXSID10660351, AKOS005218310, Q4836197, .BETA.-METHOXY-1,3-BENZODIOXOLE-5-ETHANAMINE, 1,3-BENZODIOXOLE-5-ETHANAMINE, .BETA.-METHOXY-, 2-(2H-1,3-Benzodioxol-5-yl)-2-methoxyethan-1-amine, 3,4-METHYLENEDIOXY-.BETA.-METHOXYPHENETHYLAMINE
Theoretical properties:
molecular_formula: C10H13NO3
molecular_weight: 195.21 g/mol
exact_mass: 195.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
Compound: 1-benzyl-4-methyl-piperazine
SMILES: N1(CCN(C)CC1)Cc2ccccc2
InChIKey: MLJOKPBESJWYGL-UHFFFAOYSA-N
Synonyms: 1-benzyl-4-methyl-piperazine, RefChem:1054979, 1-benzyl-4-methylpiperazine, 62226-74-8, MBzP, methylbenzylpiperazine, 1-Methyl-4-(phenylmethyl)piperazine, Piperazine, 1-methyl-4-(phenylmethyl)-, 4GD4YEE2WP, 1-methyl-4-benzylpiperazine, CHEMBL363603, MFCD00976530, UNII-4GD4YEE2WP, Cambridge id 5263722, SCHEMBL61472, SCHEMBL221138, SCHEMBL221139, SCHEMBL742562, SCHEMBL1449845, SCHEMBL1854513, SCHEMBL2316820, SCHEMBL2316823, DTXSID90354100, MLJOKPBESJWYGL-UHFFFAOYSA-N, HMS1579O15, AB8208, BDBM50174044, STK115879, 1-methyl-4-(phenylmethyl)-piperazine, AKOS000279985, AC-28095, AS-44880, PD047679, DB-073074, NS00007924, Q6823963, 1-Methyl-4-(phenylmethyl)piperazine; Piperazine, 1-methyl-4-(phenylmethyl)-; Piperazine, 1-benzyl-4-methyl- (6CI,7CI); 1-Benzyl-4-methylpiperazine; Methylbenzylpiperazine; MBZP
Theoretical properties:
molecular_formula: C12H18N2
molecular_weight: 190.28 g/mol
exact_mass: 190.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 6.5 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: Benanserin, also known as benzyl antiserotonin (BAS), by its developmental code name MC-4788 or Sq-4788, and by its chemical name 1-benzyl-2-methyl-5-methoxytryptamine, is a serotonin receptor antagonist and described tranquilizer of the tryptamine and 5-methoxytryptamine families. It is the derivative of 5-methoxytryptamine with a benzyl group at the 1 position and a methyl group at the 2 position. The drug is said to be active in humans at a dose of 10 to 35 mg orally or intravenously. In contrast to certain other serotonin receptor antagonists like chlorpromazine, benanserin does not antagonize the subjective effects of the serotonergic psychedelic LSD. It was first described in the scientific literature by at least 1955 and was one of the first serotonin antagonists.
SMILES: O=c1oc2c(ccc(c2)OC/C=C(/CCC=C(C)C)\C)cc1
InChIKey: RSDDHGSKLOSQFK-RVDMUPIBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties.
chembl: AURAPTENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2,6-Dimethylpyridine
SMILES: n1c(cccc1C)C
InChIKey: OISVCGZHLKNMSJ-UHFFFAOYSA-N
Synonyms: 2,6-Dimethylpyridine, 2,6-LUTIDINE, 108-48-5, Pyridine, 2,6-dimethyl-, alpha,alpha'-Lutidine, alpha,alpha'-Dimethylpyridine, FEMA No. 3540, 15FQ5D0T3P, DTXSID7051557, NSC-2155, DTXCID1030109, CHEBI:32548, RefChem:83340, 203-587-3, Lutidine, 2,6-Dimethypyridine, 2,6-dimethyl-pyridine, HSDB 79, MFCD00006345, NSC 2155, 2,6-Lutidene, 2,6-Litidine-d6, .alpha.,.alpha.'-Dimethylpyridine, .alpha.,.alpha.'-Lutidine, LUT, alpha,alpha'-Lutidin, EINECS 203-587-3, lutidin, UNII-15FQ5D0T3P, AI3-24282, 2,6Lutidine, 2,6 lutidine, 2-6-lutidine, 2.6-lutidine, 2,6 -lutidine, 2,6- lutidine, 2,6-dimethylpiridine, 2.6-dimethylpyridine, 2,6-dimethyl pyridin, 2,6-dimethyl pyridine, 2,6-Lutidine, 8CI, .alpha.,.alpha.'-Lutidin, 2,6-Lutidine, redistilled, SCHEMBL9611, CHEMBL22976, SCHEMBL312626, SCHEMBL324327, SCHEMBL832862, 2,6-LUTIDINE [MI], SCHEMBL3587944, SCHEMBL3587946, SCHEMBL7861510, SCHEMBL9901946, 2,6-LUTIDINE [HSDB], DIMETHYLPYRIDINE, 2,6-, FEMA 3540, 2,6-Dimethylpyridine, >=99%, NSC2155, 2,6-Dimethylpyridine, redistilled, 2,6-Lutidine, analytical standard, Tox21_303862, 2,6-DIMETHYLPYRIDINE [FHFI], BBL013176, SBB060371, STL163956, AKOS005716680, AC-5116, EBC-627084, FL15912, 2,6-Lutidine, ReagentPlus(R), 98%, NCGC00357127-01, BP-30085, BP-31131, CAS-108-48-5, DB-013994, L0067, NS00010862, ST51046560, EN300-19113, F91703, 2,6-Lutidine, purified by redistillation, >=99%, AC-907/25014177, F092726, Q209284, F0001-0171, Z104472820, InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H, 2,6-Lutidine (8CI); 2,6-Dimethylpyridine; NSC 2155; a,a'-Dimethylpyridine; a,a'-Lutidine, Capping B2 (60 % lutidine in acetonitrile, for AKTA oligopilottrade mark) NC-0807, GL45 thread emp Biotech GmbH
Theoretical properties:
molecular_formula: C7H9N
molecular_weight: 107.15 g/mol
exact_mass: 107.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Oily liq
color: Oily liq
odor: Odor of pyridine plus peppermint
boiling_point: 144 °C @ 760 mm Hg
melting_point: -5.8 °C
density: 0.9252 @ 20 °C/4 °C
solubility: Slightly soluble in ethanol; soluble in ethyl ether and acetone
flash_point: 33 °C
vapor_pressure: 5.65 [mmHg]
Descriptions:
pubchem: 2,6-dimethylpyridine is a member of the class of methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It derives from a hydride of a pyridine.
chebi: A member of the class of  methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,6-Lutidine is a natural heterocyclic aromatic organic compound with the formula (CH3)2C5H3N. It is one of several dimethyl-substituted derivative of pyridine, all of which are referred to as lutidines. It is a colorless liquid with mildly basic properties and a pungent, noxious odor.