Summary

IMPPAT Phytochemical identifier: IMPHY005427

Phytochemical name: 5-Methoxy-N-methyltryptamine

Synonymous chemical names:
5-methoxy-n-methyltryptamine

External chemical identifiers:
CID:16184, ChEMBL:CHEMBL58579, ChEBI:189635, ZINC:ZINC000002039001, FDASRS:YBO217L5YV, SureChEMBL:SCHEMBL1130014

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Chemical structure information

SMILES:
CNCCc1c[nH]c2c1cc(OC)cc2

InChI:
InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3

InChIKey:
NFDDCRIHMZGWBP-UHFFFAOYSA-N

DeepSMILES:
CNCCcc[nH]cc5ccOC))cc6

Functional groups:
CNC, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.03

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Chemical structure download