ContaminantDB: N-Methyltryptamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:14:18 UTC

Update Date

2016-11-09 01:17:22 UTC

Accession Number

CHEM021863

Identification

Common Name

N-Methyltryptamine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Methylaminoethyl)indole	ChEBI
N-Methyl-1H-indole-3-ethanamine	ChEBI
N-Monomethyltryptamine	ChEBI
N(Omega)-methyltryptamine	ChEBI
N-Methylindoleethylamine	Kegg
1-Methyl-2-(3-indolyl)ethylamine	Kegg
2-(1H-indol-3-yl)-N-Methylethanamine	HMDB, MeSH
3-(2-(methylamino)Ethyl)indole	HMDB
Dipterine	HMDB
DL-Methyltryptamine	HMDB
Methyltryptamine	HMDB
N-Omega-methyltryptamine	HMDB
N-Methyltryptamine oxalate	MeSH, HMDB
N-Methyltryptamine hydrochloride	MeSH, HMDB

Chemical Formula

C₁₁H₁₄N₂

Average Molecular Mass

174.242 g/mol

Monoisotopic Mass

174.116 g/mol

CAS Registry Number

61-49-4

IUPAC Name

[2-(1H-indol-3-yl)ethyl](methyl)amine

Traditional Name

methyltryptamine

SMILES

CNCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

InChI Key

NCIKQJBVUNUXLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary aliphatic amine
Secondary amine
Azacycle
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tryptamine alkaloid (CHEBI:28136 )
tryptamines (CHEBI:28136 )
Indole alkaloids (C06213 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	2.02	ALOGPS
logP	1.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	17.17	ChemAxon
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	27.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.15 m³·mol⁻¹	ChemAxon
Polarizability	20.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-cda1856cd3f9a9be8be5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0900000000-9f3d3580f44ff890d948	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-822848a623cb94520599	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-0900000000-aeca37a42c6e04d4325c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00kf-1900000000-d53eab471c68809fb7c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00kf-5900000000-f4083668545bda855210	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-355e913a45ee33e9295c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-5900000000-1b4d8e3ddf4ea31ba73e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-5900000000-fbbe54b40b8af9d897c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-0e2a8616131b493185b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-1c80db89940328726fb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-4d1da80c5173955a7550	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-5de268ec5bd72e565bca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014r-5900000000-8c15e85abc899ccef959	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-1eed92d8ef02bbec784e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0900000000-429679de84f745409dc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0900000000-1f7051f1660d63ba423f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-715b206cdf07055bc030	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0900000000-4d5e4238b68a10b624f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1900000000-eee318bc268c45febfc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015c-2900000000-1a64ba33dbf7376a39fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-4c2bf25ab0e52c7eea97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-ccc8d0f0f96ce2885b89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015c-2900000000-03489d7c3b16f79c3868	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-e5d0ebf20455b6c0a953	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1900000000-cfcdbac3cdba755294fb	Spectrum