Showing Compound N,N-Dimethylaniline (FDB005128)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:32 UTC

Update date

2019-11-26 03:00:23 UTC

Primary ID

FDB005128

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N,N-Dimethylaniline

Description

the structural formula shown is also known as N,N-dimethylaniline -- Wikipedia; Dimethylaniline (C8H11N) is an organic chemical compound which is a substituted derivative of aniline. It consists of a benzene ring and a substituted amino group, making it a tertiary aromatic amine. -- Wikipedia; N,N-Dimethylaniline (DMA) is an organic chemical compound, a substituted derivative of aniline. It consists of a tertiary amine, featuring dimethylamino group attached to a phenyl group. This oily liquid is colourless when pure, but commercial samples are often yellow. N,N-Dimethylaniline is found in many foods, some of which are fennel, rose hip, black elderberry, and maitake.

CAS Number

121-69-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(dimethylamino)benzene	biospider
Aniline, n,n-dimethyl-	biospider
Benzenamine, n,n-dimethyl-	biospider
Dimethylaminobenzene	ChEBI
Dimethylaniline	ChEBI
Dimethylaniline, n,n-	biospider
Dimethylaniline, n-n-	biospider
Dimethylphenylamine	ChEBI
Dimethylphylamine	biospider
Dwumetyloanilina	biospider

Showing 1 to 10 of 35 entries

Predicted Properties

Property	Value	Source
Water Solubility	14.4 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.08	ChemAxon
logS	-0.92	ALOGPS
pKa (Strongest Basic)	5.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.49 m³·mol⁻¹	ChemAxon
Polarizability	14.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H11N

IUPAC name

N,N-dimethylaniline

InChI Identifier

InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3

InChI Key

JLTDJTHDQAWBAV-UHFFFAOYSA-N

Isomeric SMILES

CN(C)C1=CC=CC=C1

Average Molecular Weight

121.1796

Monoisotopic Molecular Weight

121.089149357

Classification

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Aniline or substituted anilines
Dialkylarylamine
Benzenoid
Monocyclic benzene moiety
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary amine (CHEBI:16269 )
dimethylaniline (CHEBI:16269 )
a small molecule (NN-DIMETHYLANILINE )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Subcellular:

Organ and components:

Intestine

Role

Environmental role:

Hazardous air pollutant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	2.31	HANSCH,C ET AL. (1995)
Experimental pKa	5.15
Experimental Water Solubility	1.45 mg/mL at 25 oC	HUYSKENS,P et al. (1975)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	2.5 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	N,N-Dimethylaniline, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-544ffdcec51667ffcedc	Spectrum
GC-MS	N,N-Dimethylaniline, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-85d8ed115885f58b6fc3	Spectrum
GC-MS	N,N-Dimethylaniline, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-aa16d184617720dbb41e	Spectrum
GC-MS	N,N-Dimethylaniline, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-544ffdcec51667ffcedc	Spectrum
GC-MS	N,N-Dimethylaniline, non-derivatized, GC-MS Spectrum	splash10-00di-5900000000-85d8ed115885f58b6fc3	Spectrum
GC-MS	N,N-Dimethylaniline, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-aa16d184617720dbb41e	Spectrum
Predicted GC-MS	N,N-Dimethylaniline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-9800000000-752b8f87fc8a8e13c74e	Spectrum
Predicted GC-MS	N,N-Dimethylaniline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-0900000000-5b63cd88da62acd2d77f	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a4i-0900000000-31c3fe91c89abc5104e6	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9200000000-f36bb1867752d2b67e26	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positive	splash10-00di-1900000000-544ffdcec51667ffcedc	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-00di-5900000000-60173199ae4aeb84fe4e	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-00di-4900000000-7a8c56c9a1e904571576	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00di-0900000000-3cec8f9949b4ca1fda59	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0a4i-0900000000-1402f1580a4bb8ce5135	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0a4i-0900000000-e2755a3a974bacd7cdf1	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0a4i-1900000000-0c939551fc3df2940361	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-056r-9500000000-d7dca8a17ef3b18f33fd	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-0900000000-3cec8f9949b4ca1fda59	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0900000000-1402f1580a4bb8ce5135	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0900000000-e2755a3a974bacd7cdf1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-1900000000-16e4e0636e50a518e5d8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-056r-9500000000-d7dca8a17ef3b18f33fd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-05fr-0900000000-3ec538cca951e02fbdaf	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0a4i-0900000000-5eac91b9a66c991ecb55	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0a4i-0900000000-9fb824808e9ca4c6dcff	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-b3487e6b57de233c5872	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-417b2289cb697ca4ac57	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zmi-9500000000-a5d45941d30346a15ebc	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-cc4c1f59bd103642f74c	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-9eceba6cab47009c7828	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0umi-6900000000-b85e09230bdd448d6ee5	2015-05-27	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Spectrum