Summary

IMPPAT Phytochemical identifier: IMPHY005134

Phytochemical name: 4-(2-Aminoethyl)-2-methoxyphenol

Synonymous chemical names:
3-o-methyldopamine

External chemical identifiers:
CID:1669, ChEMBL:CHEMBL1160785, ChEBI:1582, ZINC:ZINC000000119675, FDASRS:JCH2767EDP, SureChEMBL:SCHEMBL68386, MolPort-001-787-378

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Chemical structure information

SMILES:
NCCc1ccc(c(c1)OC)O

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

InChIKey:
DIVQKHQLANKJQO-UHFFFAOYSA-N

DeepSMILES:
NCCcccccc6)OC)))O

Functional groups:
CN, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenylethylamines

NP-Likeness score: 0.938

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Chemical structure download