ContaminantDB: 3-(Dimethylaminomethyl)indole

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:18:27 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029646

Identification

Common Name

3-(Dimethylaminomethyl)indole

Class

Small Molecule

Description

An aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1H-indol-3-Ylmethyl)dimethylamine	ChEBI
3-(N,N-Dimethylaminomethyl)indole	ChEBI
3-[(Dimethylamino)methyl]indole	ChEBI
beta-Dimethylaminomethylindole	ChEBI
Donaxin	ChEBI
Donaxine	ChEBI
Gramin	ChEBI
indol-3-Ylmethyldimethylamine	ChEBI
N,N-Dimethyl-1H-indole-3-methanamine	ChEBI
(1H-indol-3-yl)-N,N-Dimethylmethanamine	Kegg
b-Dimethylaminomethylindole	Generator
Β-dimethylaminomethylindole	Generator
(1H-indol-3-Ylmethyl)-dimethyl-amine	HMDB
(indol-3-Ylmethyl)dimethylamine	HMDB
1-(1H-indol-3-yl)-N,N-Dimethylmethanamine	HMDB
1H-indol-3-yl-N,N-Dimethylmethanamine	HMDB
3-((dimethylamino)Methyl)-indole	HMDB
3-Dimethylaminomethylindol (gramin)	HMDB
3-[(dimethylamino)Methyl]-indole	HMDB
b-(Dimethylaminomethyl)indole	HMDB
beta -Dimethylaminomethylindole	HMDB
Doranine	HMDB
Indolalkylamine der.	HMDB
N,N-Dimethyl-1H-indole-3-methanamine, 9ci	HMDB
N,N-Dimethyl-1H-indole-3-methylamine	HMDB
3-(Dimethylaminomethyl)indole	ChEBI

Chemical Formula

C₁₁H₁₄N₂

Average Molecular Mass

174.242 g/mol

Monoisotopic Mass

174.116 g/mol

CAS Registry Number

87-52-5

IUPAC Name

[(1H-indol-3-yl)methyl]dimethylamine

Traditional Name

gramin

SMILES

CN(C)CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

InChI Key

OCDGBSUVYYVKQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indole alkaloid (CHEBI:28948 )
aminoalkylindole (CHEBI:28948 )
Indole alkaloids (C08304 )

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	3.43 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.01	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	15.97	ChemAxon
pKa (Strongest Basic)	8.99	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	2	ChemAxon
Refractivity	55.69 m³·mol⁻¹	ChemAxon
Polarizability	20.24 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	splash10-053r-2900000000-e16912ed7a8b64df55c8	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 - Linear Ion Trap , negative	splash10-0059-0900000000-46a2a8bc6df733c63b6e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-002b-0900000000-d62fe8bf9fe908b6c657	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0900000000-7ddf4cc8719b5bb02438	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0900000000-8a648696af7414a85f14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0900000000-a15c86c98c024930425a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-1900000000-18494e76b11d09a6db0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9600000000-ad30c2cd79b87e7cf3d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0900000000-f9f2e8362c42c7d0ac11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-004i-0900000000-d2c4aaf90ad86d48951e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0002-0900000000-b9adc728e65f3947056c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0910000000-4d9be164e6468558ee0e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-2900000000-0b8ed5267aeded5f760a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-001i-0900000000-b21eb9303021ba27c6a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-e913804323f598209148	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-cc77ee60897881ca3433	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-edce45bfa47c9f3c7cbe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-93027cb8819607deda32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0900000000-b734096fe5125e8b8158	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-003r-6900000000-31b1a35b9a4b0478b41d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-67c885f9800d6d095f14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003r-0900000000-414a182f24f2887b5111	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-59033a77b0437b7c7b6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-2f44253b46777aef2f62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-3b82d8097f71c789b8a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-7900000000-078092839a6793aa904f	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-3900000000-d1d9e746dd89f8340e66	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum