Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008482

Phytochemical name: N,N-Dimethyl-5-methoxytryptamine

Synonymous chemical names:
n,n-dimethyl-5-methoxytryptamine, 5-methoxy-n,n-dimethyltryptamin, 5-methoxy-n,n-dimethyltryptamine

External chemical identifiers:
CID:CID_1832, ChEMBL:CHEMBL7257, ChEBI:CHEBI:2086, ZINC:ZINC000000057152, FDASRS:X0MKX3GWU9, SureChEMBL:SCHEMBL132733

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Chemical structure information

SMILES:
COc1ccc2c(c1)c(CCN(C)C)c[nH]2

InChI:
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

InChIKey:
ZSTKHSQDNIGFLM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)cCCNC)C))))c[nH]5

Functional groups:
cOC, CN(C)C, c[nH]c

Link to spectral information:
MSBNK-Keio_Univ-KO009040, MSBNK-Keio_Univ-KO009041, MSBNK-Keio_Univ-KO003506, MSBNK-Keio_Univ-KO003505, MSBNK-Keio_Univ-KO003504, MSBNK-Keio_Univ-KO003503, MSBNK-Keio_Univ-KO003502

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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: -0.326

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Chemical structure download