3-Methoxytyramine
PubChem CID: 1669
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| Compound Synonyms | 4-(2-Aminoethyl)-2-methoxyphenol, 554-52-9, 3-Methoxytyramine, 4-(2-Amino-ethyl)-2-methoxy-phenol, 3-O-methyldopamine, Methoxytyramine, 3-Methoxy-4-hydroxyphenethylamine, Phenol, 4-(2-aminoethyl)-2-methoxy-, 5-(2-aminoethyl)guaiacol, 3-Methoxy-4-hydroxyphenylethyl amine, 4-(2-aminoethyl)-2-methoxy-Phenol, JCH2767EDP, CHEBI:1582, HOMOVANILLINAMINE, HOMOVANILLYLAMINE, Tyramine, 3-methoxy-, 4-hydroxy-3-methoxyphenylethylamine, 3-METHOXY-P-TYRAMINE, 4-hydroxy-3-methoxyphenethylamine, DTXSID40862189, EC 611-267-3, 3-MT, GUAIACOL, 4-(2-AMINOETHYL)-, 2-(4-hydroxy-3-methoxyphenyl)ethylamine, DOPAMINE IMPURITY B [EP IMPURITY], 2-METHOXY-4-(2-AMINOETHYL)PHENOL, HYDROXY-3-METHOXYPHENETHYLAMINE, 4-, 4-HYDROXY-3-METHOXY-2-PHENETHYLAMINE, 4-HYDROXY-3-METHOXY-.BETA.-PHENETHYLAMINE, DOPAMINE HYDROCHLORIDE IMPURITY B [EP IMPURITY], 4-(2-Amino-ethyl)-2-methoxy-phenol CONTROLLED DRUG CLASS A SCHEDULE 1, DOPAMINE IMPURITY B (EP IMPURITY), 4-?(2-?Aminoethyl)?-?2-?methoxyphenol, DOPAMINE HYDROCHLORIDE IMPURITY B (EP IMPURITY), UNII-JCH2767EDP, 3-methoxydopamine, MFCD00060621, Lopac-M-4251, bmse000929, bmse000958, Lopac0_000796, SCHEMBL68386, 3-Methoxytyramine (Standard), GTPL6642, MT-3, CHEMBL1160785, BDBM85380, DTXCID60200701, cid_11957621, HY-103638AR, 4-(2-azanylethyl)-2-methoxy-phenol, 4-(2-Aminoethyl)-2-methoxyphenol #, AKOS000161280, AC-6711, CCG-204880, FS-6018, HY-103638A, NCGC00015674-01, NCGC00015674-02, NCGC00015674-03, NCGC00162257-01, NCGC00162257-02, PD046228, 2-(4-hydroxy-3-methoxyphenyl)-ethylamine, CAS_1477-68-5, 2-(4-hydroxy-3-methoxy-phenyl)-ethylamine, beta-(4-hydroxy-3-methoxyphenyl)ethylamine, DB-031871, A8025, CS-0028515, NS00015358, EN300-66666, 4-HYDROXY-3-METHOXY-BETA-PHENETHYLAMINE, C05587, L000765, A1-42513, Q4634167, 0F899116-F44F-422B-B36A-7F12600FCCBD, 611-267-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | NCCcccccc6)OC)))O |
| Heavy Atom Count | 12.0 |
| Pathway Kegg Map Id | map00350 |
| Classyfire Class | Phenols |
| Description | The O-methylated derivative of dopamine. Dopamine is methylated by catechol-O-methyltransferase (COMT) to make 3-Methoxytyramine. This compound can be broken down to homovanillic acid by monoamine oxidase and aldehyde dehydrogenase. Elevated concentrations of this compound are indicated for a variety of brain and carcinoid tumors as well as certain mental disorders. [HMDB] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27338, P21397, P21964, P61169, P16473, P28482, P08482 |
| Iupac Name | 4-(2-aminoethyl)-2-methoxyphenol |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.2 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | DIVQKHQLANKJQO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 3-Methoxy-4-hydroxyphenylethyl amine, 3-Methoxytyramine, 3-O-methyldopamine, 4-(2-amino-ethyl)-2-methoxy-phenol, 4-(2-aminoethyl)-2-methoxy-Phenol, 4-(2-Aminoethyl)-2-methoxyphenol, 5-(2-aminoethyl)guaiacol, 3-O-Methyldopamine, 4-(2-Amino-ethyl)-2-methoxy-phenol, 4-(2-Aminoethyl)-2-methoxy-phenol, 5-(2-Aminoethyl)guaiacol, Methoxytyramine, 3-Methoxytyramine hydrochloride, 3-o-methyldopamine |
| Substituent Name | Methoxyphenol, Phenethylamine, Methoxybenzene, Phenol ether, Anisole, Aralkylamine, Alkyl aryl ether, Ether, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Amine, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CN, cO, cOC |
| Compound Name | 3-Methoxytyramine |
| Kingdom | Organic compounds |
| Exact Mass | 167.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 167.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 167.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CCN)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13680842