Summary

IMPPAT Phytochemical identifier: IMPHY014455

Phytochemical name: N-methyltetrahydroharman

Synonymous chemical names:
n-methyltetrahydroharman

External chemical identifiers:
CID:68741157, SureChEMBL:SCHEMBL3677181

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Chemical structure information

SMILES:
CN1CCC2C(=NC3=CC=CCC23)C1C

InChI:
InChI=1S/C13H18N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-4,6,9-11H,5,7-8H2,1-2H3

InChIKey:
CBXPGLGVGDAYMC-UHFFFAOYSA-N

DeepSMILES:
CNCCCC=NC=CC=CCC96)))))))C6C

Functional groups:
CC1=NC2=CC=CCC2C1, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2C(=C1)N=C1CNCCC12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.778

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Chemical structure download