JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-Dehydrocarnitine
SMILES: O=C([O-])CC(=O)C[N+](C)(C)C
InChIKey: YNOWULSFLVIUDH-UHFFFAOYSA-N
Synonyms: 3-Dehydrocarnitine, 10457-99-5, Dehydrocarnitine, 3-oxo-4-(trimethylazaniumyl)butanoate, 759KUA9C5Z, 1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-oxo-, inner salt, (3-Carboxy-2-oxopropyl)trimethylammonium hydroxide inner salt, Ammonium, (3-carboxyacetonyl)trimethyl-, hydroxide, inner salt, CHEBI:57885, DTXSID10426297, RefChem:93644, DTXCID30377131, UNII-759KUA9C5Z, 3-oxo-4-(trimethylammonio)butanoate, 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium, inner salt, 3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium, 3ppo, 3-DE-H-CARNITINE, Levocarnitine Impurity N22, SCHEMBL2481796, Q4634132
Theoretical properties:
molecular_formula: C7H13NO3
molecular_weight: 159.18 g/mol
exact_mass: 159.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 57.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-dehydrocarnitine is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.
chebi: An ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3.
wikipedia: 3-Dehydrocarnitine is an aliphatic quaternary ammonium betaine that is part of the carnitine family. At physiological pH of 7.3, the major species of 3-dehydrocarnitine is its zwitterionic form, the conjugate base of 3-dehydrocarnitinium. 3-Dehydrocarnitine is classified as a short-chain keto acid, as it has a carbon chain containing less than six carbon atoms. It is an intermediate in carnitine degradation and is formed from D- or L-carnitine. The enzymes responsible for the degradation of carnitine to 3-dehydrocarnitine are carnitine-3-dehydrogenase or (S)-carnitine-3-dehydrogenase.
Compound: 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium
SMILES: O=C(O)CC(=O)C[N+](C)(C)C
InChIKey: YNOWULSFLVIUDH-UHFFFAOYSA-O
Synonyms: 3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium, 3-DEHYDROCARNITINIUM, (3-carboxy-2-oxopropyl)trimethylazanium, (3-carboxy-2-oxopropyl)-trimethylazanium, 3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium, SCHEMBL234229, CHEBI:16758, C02636, Q27102060
Theoretical properties:
molecular_formula: C7H14NO3+
molecular_weight: 160.19 g/mol
exact_mass: 160.09736831 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-dehydrocarnitinium is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It is functionally related to a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine.
chebi: A quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine.
Compound: 1,2-dioxetane
SMILES: O1OCC1
InChIKey: BVTJGGGYKAMDBN-UHFFFAOYSA-N
Synonyms: 1,2-dioxetane, 6788-84-7, 142GQA523X, DTXSID20218105, RefChem:72005, DTXCID00140596, Dioxetane, UNII-142GQA523X, SCHEMBL41660, SCHEMBL248228, BVTJGGGYKAMDBN-UHFFFAOYSA-N, Q2279782
Theoretical properties:
molecular_formula: C2H4O2
molecular_weight: 60.05 g/mol
exact_mass: 60.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The chemical substance 1,2-dioxetane  (systematically named 1,2-dioxacyclobutane, also known as ethylene peroxide or peroxyethane) is a heterocyclic, organic compound with formula C2O2H4, containing a ring of two adjacent oxygen atoms and two adjacent carbon atoms.  It is therefore an organic peroxide, and can be viewed as a dimer of formaldehyde (COH2).
SMILES: O=C/C=C(/C=C/C=C(/C=C/C1=C(C=CCC1(C)C)C)\C)\C
InChIKey: QHNVWXUULMZJKD-OVSJKPMPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the <i>E</i>-configuration.
Compound: 4-HO-MET
SMILES: Oc1c2c([nH]cc2CCN(CC)C)ccc1
InChIKey: ORWQBKPSGDRPPA-UHFFFAOYSA-N
Synonyms: 4-HO-MET, 3-(2-(ethyl(methyl)amino)ethyl)-1H-indol-4-ol, 6RN01B78NY, 3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-ol, 3-{2-[Ethyl(methyl)amino]ethyl}-1H-indol-4-ol, RefChem:912530, 77872-41-4, 4-Hydroxy-N-methyl-N-ethyltryptamine, UNII-6RN01B78NY, 4-Hydroxy MET, 1H-Indol-4-ol,3-[2-(ethylmethylamino)ethyl]-, 3-[2-(Ethylmethylamino)ethyl]-1H-indol-4-ol, COLOUR, METHYLCYBIN, METOCIN, N-ETHYL-4-HYDROXY-N-METHYLTRYPTAMINE, orb2814573, SCHEMBL20970883, SCHEMBL29504144, DTXSID70228491, ORWQBKPSGDRPPA-UHFFFAOYSA-N, BDBM697970, MFCD09032995, AKOS015965048, US20240317683, Compound 6, EN-0004, FH24440, PD020238, SY039279, HY-118796, NS00017334, Q2090804
Theoretical properties:
molecular_formula: C13H18N2O
molecular_weight: 218.29 g/mol
exact_mass: 218.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-HO-MET, also known as 4-hydroxy-N-methyl-N-ethyltryptamine, as well as metocin or methylcybin, is a psychedelic drug of the tryptamine and 4-hydroxytryptamine families related to psilocin (4-HO-DMT). It is taken orally.
The drug acts as a non-selective serotonin receptor agonist, including of the serotonin 5-HT2A receptor. It is a close structural analogue of psilocin (4-HO-DMT) and is the 4-hydroxyl analogue of methylethyltryptamine (MET).
4-HO-MET was discovered by Alexander Shulgin in the 1970s. It was first described in the literature by David Repke and colleagues in 1981. The drug was encountered as a novel recreational and designer drug by 2008.
Compound: Meprocin
SMILES: Oc1c2c([nH]cc2CCN(CCC)C)ccc1
InChIKey: XFQDDPQGBLSNCN-UHFFFAOYSA-N
Synonyms: Meprocin, 763035-03-6, 37A55H0XW4, 1H-Indol-4-ol, 3-(2-(methylpropylamino)ethyl)-, 3-[2-(methylpropylamino)ethyl]-1H-indol-4-ol, 3-(2-(Methylpropylamino)ethyl)-1H-indol-4-ol, RefChem:1066479, 4-Hydroxy MPT, 4-Hydroxy-N-methyl-n-propyltryptamine, 4-HO-Mpt, 3-[2-[methyl(propyl)amino]ethyl]-1H-indol-4-ol, 3-{2-[methyl(propyl)amino]ethyl}-1H-indol-4-ol, UNII-37A55H0XW4, orb2814281, SCHEMBL20970973, SCHEMBL29633040, DTXSID90904008, NFB03503, EN-0010, PD099285, HY-170053, Q15410216, 77872-42-5
Theoretical properties:
molecular_formula: C14H20N2O
molecular_weight: 232.32 g/mol
exact_mass: 232.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-HO-MPT, also known as 4-hydroxy-N-methyl-N-propyltryptamine or as meprocin, is a psychedelic drug of the tryptamine and 4-hydroxytryptamine families. It is a higher homologue of psilocin (4-HO-DMT) as well as the 4-hydroxyl analogue of N-methyl-N-propyltryptamine (MPT). The drug is taken orally.
It acts as a non-selective serotonin receptor agonist, including of the serotonin 5-HT2A receptor. The drug produces psychedelic-like effects in animals.
4-HO-MPT was first described in the scientific literature by 1981. It was encountered as a novel designer drug by 2021.
Compound: 1,3-Benzodioxolyl-N-methylpentanamine
SMILES: O1c2c(ccc(c2)CC(NC)CCC)OC1
InChIKey: PZVRSDBLMSXDCX-UHFFFAOYSA-N
Synonyms: 1,3-Benzodioxolyl-N-methylpentanamine, Methyl-k, MBDP, 4D904VI4GR, UWA-091, 952016-78-3, N-Methyl-1,3-benzodioxolylpentanamine, UNII-4D904VI4GR, 3,4-Methylenedioxy-alpha-propyl-N-methylphenethylamine, 1,3-Benzodioxole-5-ethanamine, N-methyl-alpha-propyl-, CHEMBL3302433, SCHEMBL14040091, DTXSID60590851, Q4545673, 1-(2H-1,3-Benzodioxol-5-yl)-N-methylpentan-2-amine, 1,3-BENZODIOXOLE-5-ETHANAMINE, N-METHYL-.ALPHA.-PROPYL-, 3,4-METHYLENEDIOXY-.ALPHA.-PROPYL-N-METHYLPHENETHYLAMINE
Theoretical properties:
molecular_formula: C13H19NO2
molecular_weight: 221.29 g/mol
exact_mass: 221.141578849 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: MBDP, also known as N-methyl-1,3-benzodioxolylpentanamine, 3,4-methylenedioxy-α-propyl-N-methylphenethylamine, methyl-K, or UWA-091, is a psychoactive drug of the phenethylamine, phenylisobutylamine, and MDxx families. It is the N-methyl analogue of BDP (K).
Compound: Methyl-DMA
SMILES: O(c1c(cc(OC)cc1)CC(NC)C)C
InChIKey: RSDBPMOXIPCTPN-UHFFFAOYSA-N
Synonyms: Methyl-DMA, 54687-43-3, 2,5-DMMA, 3ENR33265E, DTXSID30388848, 1-(2,5-Dimethoxyphenyl)-2-(methylamino)propane, (1-(2,5-Dimethoxyphenyl)propan-2-yl)(methyl)amine, [1-(2,5-dimethoxyphenyl)propan-2-yl](methyl)amine, (2-(2,5-Dimethoxy-phenyl)-1-methyl-ethyl)-methyl-amine, 2,5-DIMETHOXY-N-METHYLAMPHETAMINE, 2,5-Dimethoxy-N,alpha-dimethylbenzeneethanamine, Phenethylamine, 2,5-dimethoxy-N,alpha-dimethyl-, 2,5-DIMETHOXY-N,.ALPHA.-DIMETHYLBENZENEETHANAMINE, PHENETHYLAMINE, 2,5-DIMETHOXY-N,.ALPHA.-DIMETHYL-, RefChem:444463, DTXCID80899777, 894-367-1, 1-(2,5-dimethoxyphenyl)-N-methylpropan-2-amine, 2,5-Dimethoxymethamphetamine, 1-(2,5-dimethoxyphenyl)-N-methyl-propan-2-amine, UNII-3ENR33265E, SCHEMBL5267695, 2,5-dimethoxy-methylamphetamine, SCHEMBL29450812, ECA68743, PD019033, HY-172060, NS00017574, Q6823923
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methyl-DMA, also known as 2,5-dimethoxy-N-methylamphetamine or as N-methyl-2,5-DMA, is a psychoactive drug of the phenethylamine, amphetamine, and DOx families. It is the N-methyl derivative of 2,5-dimethoxyamphetamine (2,5-DMA; DOH).
In his book PiHKAL (Phenethylamines I Have Known and Loved), Alexander Shulgin lists methyl-DMA's dose as above 250 mg orally and its duration as unknown. The drug produced slight paresthesia and no other effects at tested doses of up to 250 mg orally. Other mixed and inconsistent anecdotal reports have also been described, with effects including nothing at all, threshold effects, "complete and thorough experiences", real awareness [of effects], tingling in genitalia, strange presence in the spine, and increased body temperature and blood pressure. These effects were said to persist for many hours. No clear hallucinogenic effects were described.
Methyl-DMA shows affinity for serotonin receptors in the rat stomach fundus strip (A2 = 316 nM). Its affinity in this assay was about 2-fold lower than that of 2,5-DMA and about 4-fold lower than that of DOM.
The chemical synthesis of methyl-DMA has been described. Analogues of methyl-DMA include Beatrice (N-methyl-DOM), methyl-TMA-2 (N-methyl-TMA-2), methyl-TMA (N-methyl-TMA), and para-methoxyamphetamine (PMMA; methyl-MA), among others. N-Methylation of psychedelic phenethylamines is well-known to greatly reduce or abolish their hallucinogenic activity.
Methyl-DMA was studied at Edgewood Arsenal under the code name EA‐1322 in the early 1950s. It was first described in the scientific literature by Richard Glennon and colleagues by 1978. Subsequently, the drug was described in greater detail by Shulgin in PiHKAL in 1991. Methyl-DMA has reportedly been encountered as a novel designer drug. It is a controlled substance in Canada under phenethylamine blanket-ban language.
Compound: diphthamide
SMILES: O=C([O-])C(N)Cc1[nH]c(CCC([N+](C)(C)C)C(=O)N)nc1
InChIKey: FOOBQHKMWYGHCE-UHFFFAOYSA-N
Synonyms: diphthamide, 75645-22-6, 1H-Imidazole-2-propanaminium, alpha-(aminocarbonyl)-4-(2-amino-2-carboxyethyl)-N,N,N-trimethyl-, hydroxide, inner salt, 2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine, CHEBI:15949, RefChem:908332, 1H-Imidazole-2-propanaminium, alpha-(aminocarbonyl)-5-(2-amino-2-carboxyethyl)-N,N,N-trimethyl-, inner salt, 86L3ZZ4408, 2-amino-3-[2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl]propanoate, 2-Amino-3-{2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl}propanoate, SCHEMBL15732747, DTXSID60904010
Theoretical properties:
molecular_formula: C13H23N5O3
molecular_weight: 297.35 g/mol
exact_mass: 297.18008961 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A  quaternary ammonium ion that is the derivative of <small>L</small>-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring.
wikipedia: Diphthamide is a post-translationally modified histidine amino acid found in archaeal and eukaryotic elongation factor 2 (eEF-2).
Dipthamide is named after the toxin produced by the bacterium Corynebacterium diphtheriae, which targets diphthamide. Besides this toxin, it is also targeted by exotoxin A from Pseudomonas aeruginosa. It is the only target of these toxins.
Compound: Stercobilinogen
SMILES: O=C1N[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@@H]([C@H]4CC)C)c(c3CCC(=O)O)C)c(c2C)CCC(=O)O)[C@@H]([C@H]1CC)C
InChIKey: VKGRRZVYCXLHII-OLFWPHQKSA-N
Synonyms: Stercobilinogen, (-)-stercobilinogen, 91VQJ22OZ5, CHEBI:6320, 21H-Biline-8,12-dipropanoic acid, 2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-, (2R,3R,4S,16S,17R,18R)-, DTXSID80904012, CHEBI:36479, RefChem:185585, DTXCID901331938, (2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin;(2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid, 17095-63-5, L-Stercobilinogen, Stercobilinogen (technical grade), UNII-91VQJ22OZ5, (2R,3R,4S,16S,17R,18R)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid, (2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin, (2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid, 3-[2-[[3-(2-carboxyethyl)-5-[[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, i- Stercobilinogen, 3-(2-((3-(2-Carboxyethyl)-5-((3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl)-4-methyl-1H-pyrrol-2-yl)methyl)-5-((4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methyl)-4-methyl-1H-pyrrol-3-yl)propanoic Acid;, SCHEMBL2714186, 3-(2-{[3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid, FD171809, Q2413085, (-)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-Biline-8,12-dipropionic acid
Theoretical properties:
molecular_formula: C33H48N4O6
molecular_weight: 596.8 g/mol
exact_mass: 596.35738526 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 14
heavy_atom_count: 43
topological_polar_surface_area: 164 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (-)-stercobilinogen is a stercobilinogen.
wikipedia: Stercobilinogen  (fecal urobilinogen) is a chemical created by bacteria in the gut. It is made of broken-down hemoglobin. It is further processed to become the chemical that gives feces its brown color.
Bilirubin is a pigment that results from the breakdown of the heme portion of hemoglobin. The liver conjugates bilirubin, making it water-soluble; and the conjugated form is then excreted in urine as urobilinogen and in the feces as stercobilinogen. Urobilinogen / stercobilinogen is colourless and is further oxidised to stercobilin which imparts colour to feces. Darkening of feces upon standing in air is due to the oxidation of residual urobilinogens to urobilins. In the intestine, bilirubin is converted by bacteria to stercobilinogen. Stercobilinogen is absorbed and excreted by either the liver or the kidney.
SMILES: O=C1N/C(=C/c2[nH]c(Cc3[nH]c(/C=C\4/NC(=O)C(=C4C=C)C)c(c3CCC(=O)O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]5O)O)C)c(c2C)CCC(=O)O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]6O)O)/C(=C1C=C)C
InChIKey: SCJLWMXOOYZBTH-SDXZDYKGSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(N)CCCCCCC/C=C\CCCCCCCC
InChIKey: FATBGEAMYMYZAF-KTKRTIGZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A fatty amide derived from oleic acid.
chembl: OLEAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 7651-02-7
SMILES: O=C(NCCCN(C)C)CCCCCCCCCCCCCCCCC
InChIKey: WWVIUVHFPSALDO-UHFFFAOYSA-N
Synonyms: 7651-02-7, Stearamidopropyl dimethylamine, Octadecanamide, N-[3-(dimethylamino)propyl]-, N-[3-(Dimethylamino)propyl]octadecanamide, incromine sd, K7VEI00UFR, Dimethylaminopropyl stearamide, Mackine 301, NSC-86167, JEECHEM S-13, TEGO AMID S 18, TEGO AMID S-18, DTXSID9064762, Octadecanamide, N-(3-(dimethylamino)propyl)-, N-(3-(Dimethylamino)propyl)octadecanamide, DMAPODA, RefChem:185395, DTXCID8047896, 231-609-1, N-[3-(Dimethylamino)propyl]stearamide, Lexamine S 13, N-(3-(Dimethylamino)propyl)stearamide, Tegamine S 13, Stearamidopropyldimethylamine, Stearic 3-dimethylaminopropylamide, Octadecanoylamidopropyldimethylamine, N-(3-Dimethylamidopropyl)stearamide, N-(3-Dimethylaminopropyl)octadecamide, Stearic acid, 3-dimethylaminopropylamide, N,N-Dimethyl-N-(3-stearamidopropyl)amine, N,N-Dimethyl-3-octadecanoylaminopropylamine, Genamin SPA, UNII-K7VEI00UFR, SCHEMBL23353, N-Dimethylaminopropylstearamide, Octadecanamide,N-[2-(dimethylamino)-1-methylethyl]-, NSC86167, EINECS 231-609-1, NSC 86167, AKOS024429065, N-stearoylaminopropyl-N,N-dimethylamine, DB-221873, NS00003937, EC 231-609-1, N-octadecanoyl-N',N'-dimethyl-1,3-diaminopropane, Q7605502
Theoretical properties:
molecular_formula: C23H48N2O
molecular_weight: 368.6 g/mol
exact_mass: 368.376664159 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 20
heavy_atom_count: 26
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Stearamidopropyl dimethylamine is an ingredient in some types of hair conditioner. It has antistatic, emulsifying, hair conditioning, and surfactant properties. It is water soluble, readily biodegradable, and mildly toxic to aquatic life.
Compound: 4-MEO-MIPT
SMILES: O(c1c2c([N]C=C2CCN(C(C)C)C)ccc1)C
InChIKey: AUEQOMVVSXVBGZ-UHFFFAOYSA-N
Synonyms: 4-MEO-MIPT, HU85354AY8, 4-Methoxy-N-methyl-N-(1-methylethyl)-1H-indole-3-ethanamine, N-(2-(4-Methoxy-1H-indol-3-yl)ethyl)-N-methylpropan-2-amine, N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-methylpropan-2-amine, RefChem:198714, 96096-53-6, UNII-HU85354AY8, CHEMBL354500, SCHEMBL20970943, SCHEMBL29967542, DTXSID501027181, AKOS015967193, 4-Methoxy-N-methyl-N-isopropyltryptamine, PD126425, Q4637166, [2-(4-methoxy-1H-indol-3-yl)ethyl](methyl)(propan-2-yl)amine
Theoretical properties:
molecular_formula: C15H22N2O
molecular_weight: 246.35 g/mol
exact_mass: 246.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 28.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-MeO-MiPT, also known as 5-methoxy-N-methyl-N-isopropyltryptamine or by its nickname Moxy, is an atypical psychedelic drug of the tryptamine and 5-methoxytryptamine families. It has unique and unusual effects compared to other psychedelic tryptamines. At low doses, its effects include stimulation, tactile and sexual enhancement, some MDMA-like entactogenic effects, and introspective and mild perceptual changes with few or no psychedelic visuals or time dilation, whereas at higher doses, it produces 5-MeO-DMT-like classical psychedelic effects. It is usually taken orally or smoked.
The drug acts as a non-selective serotonin receptor agonist, including of the serotonin 5-HT1A, 5-HT2A, and 5-HT2C receptors, among others. It is closely related in chemical structure and effects to 5-MeO-DiPT, and is also related to other tryptamines like 5-MeO-DMT, 4-HO-MiPT, and MiPT.
5-MeO-MiPT was first described in the literature by Alexander Shulgin and David Repke and colleagues in 1985. It was later described by Shulgin in greater detail in his 1997 book TiHKAL (Tryptamines I Have Known and Loved). Recreational use of 5-MeO-MiPT is significant but relatively rare. It is often used as a substitute for 5-MeO-DiPT, which has similar effects but was became a controlled substance in the United States in 2003. The Drug Enforcement Administration (DEA) proposed banning 5-MeO-MiPT as well in the 2020s, but later withdrew its proposal amid public opposition. 5-MeO-MiPT, under the developmental code name MSD-001, is being developed for the treatment of psychiatric disorders by Mindstate Design Labs and is in phase 1 clinical trials for this purpose as of 2025.