ContaminantDB: Dimethyltryptamine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:11:02 UTC

Update Date

2016-11-09 01:17:21 UTC

Accession Number

CHEM021726

Identification

Common Name

Dimethyltryptamine

Class

Small Molecule

Description

A tryptamine derivative having two N-methyl substituents on the side-chain.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-(3-Indolyl)ethyldimethylamine	ChEBI
3-(2-Dimethylaminoethyl)indole	ChEBI
3-[2-(Dimethylamino)ethyl]indole	ChEBI
DMT	ChEBI
N,N-Dimethyl-1H-indole-3-ethylamine	ChEBI
N,N Dimethyltryptamine	MeSH
(2-indol-3-Ylethyl)dimethylamine	HMDB
(Psychogenic)	HMDB
2-(1H-indol-3-yl)-N,N-Dimethylethanamine	HMDB
2-(1H-indol-3-yl)-N,N-Dimethylethanamine (acd/name 4.0)	HMDB
3-(2-(dimethylamino)Ethyl)-indole	HMDB
3-[2- (dimethylamino)Ethyl]-indole	HMDB
Dimethyltryptamine(DMT)	HMDB
Indolalkylamine der	HMDB
N,N-Dimethyl-1H-indole-3-ethanamine	HMDB
N,N-Dimethyl-1H-indole-3-ethanamine (9ci)	HMDB
N,N-Dimethyltryptamine	HMDB
N-(2-(1H-indol-3-yl)Ethyl)-N,N-dimethylamine (acd/name 4.0)	HMDB
Dimethyltryptamine	MeSH

Chemical Formula

C₁₂H₁₆N₂

Average Molecular Mass

188.269 g/mol

Monoisotopic Mass

188.131 g/mol

CAS Registry Number

61-50-7

IUPAC Name

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

Traditional Name

(psychogenic)

SMILES

CN(C)CCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

InChI Key

DMULVCHRPCFFGV-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
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tryptamine alkaloid (CHEBI:28969 )
tryptamines (CHEBI:28969 )
Indole alkaloids (C08302 )

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	1.69 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	17.16	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	19.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	22.32 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-27639de9acc9e554bfc8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-27639de9acc9e554bfc8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-042153089cdf3d352d46	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-c4e95be299db18f4261c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-0900000000-c4b763b76c2229477162	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-2900000000-6a66b4f77d8b06ed76d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-d1632b5208bba1e68458	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-e994ffa20ea0cbbdfefb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-5900000000-3006ea79be7c87724d7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-24d2daab50e20cd397c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-0f41a3ef9622491457fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-0900000000-89da4200c233f5263ed3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-6900000000-ea7c1d457228d6c0b37a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-6dda2cdd6c28ec834cd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-bc6b375679f045ccc9f6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01488

HMDB ID

HMDB0005973

FooDB ID

FDB023795

Phenol Explorer ID

Not Available

KNApSAcK ID

C00001407

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

N,N-Dimethyltryptamine

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dimethyltryptamine (CHEM021726)

Structure for CHEM021726: Dimethyltryptamine