Summary

IMPPAT Phytochemical identifier: IMPHY014008

Phytochemical name: 4-(1-Methylpiperidin-4-yl)benzene-1,2-diol

Synonymous chemical names:
1-methyl-4[4,5-dihydroxyphenyl]-hexahydropyridine

External chemical identifiers:
CID:610035, ChEMBL:CHEMBL321432, ZINC:ZINC000026943585, SureChEMBL:SCHEMBL8381137

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Chemical structure information

SMILES:
CN1CCC(CC1)c1ccc(c(c1)O)O

InChI:
InChI=1S/C12H17NO2/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10/h2-3,8-9,14-15H,4-7H2,1H3

InChIKey:
JKYGPAJMFOJYKA-UHFFFAOYSA-N

DeepSMILES:
CNCCCCC6))cccccc6)O))O

Functional groups:
CN(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCNCC2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCNCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

ClassyFire Subclass: Phenylpiperidines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.318

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Chemical structure download