Summary

IMPPAT Phytochemical identifier: IMPHY015904

Phytochemical name: 1-(3,4-Dimethoxyphenyl)propan-1-ol

Synonymous chemical names:
propan-1-ol,1-(3,4-dimethoxy phenyl)

External chemical identifiers:
CID:2858607, ChEMBL:CHEMBL454239, SureChEMBL:SCHEMBL6055371, MolPort-002-117-275

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Chemical structure information

SMILES:
CCC(c1ccc(c(c1)OC)OC)O

InChI:
InChI=1S/C11H16O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7,9,12H,4H2,1-3H3

InChIKey:
NMYXSFKGIICIIM-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6)OC)))OC))))))O

Functional groups:
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: Benzene and substituted derivatives

ClassyFire Subclass: Methoxybenzenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenylethylamines

NP-Likeness score: 0.295

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Chemical structure download