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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:53:44 UTC

Update Date

2021-09-26 23:09:57 UTC

HMDB ID

HMDB0255291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N1,N1-Dimethylbenzene-1,2-diamine

Description

N1,N1-Dimethylbenzene-1,2-diamine 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. Based on a literature review a significant number of articles have been published on N1,N1-Dimethylbenzene-1,2-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N1,n1-dimethylbenzene-1,2-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N1,N1-Dimethylbenzene-1,2-diamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₂N₂

Average Molecular Weight

136.198

Monoisotopic Molecular Weight

136.100048394

IUPAC Name

N1,N1-dimethylbenzene-1,2-diamine

Traditional Name

N1,N1-dimethylbenzene-1,2-diamine

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC=C1N

InChI Identifier

InChI=1S/C8H12N2/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,9H2,1-2H3

InChI Key

HJXIRCMNJLIHQR-UHFFFAOYSA-N

Chemical Taxonomy

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
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.69	ALOGPS
logP	1.25	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Basic)	4.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.19 m³·mol⁻¹	ChemAxon
Polarizability	15.54 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	131.342	30932474
DeepCCS	[M-H]-	128.893	30932474
DeepCCS	[M-2H]-	165.177	30932474
DeepCCS	[M+Na]+	140.121	30932474
AllCCS	[M+H]+	128.8	32859911
AllCCS	[M+H-H2O]+	124.2	32859911
AllCCS	[M+NH4]+	133.2	32859911
AllCCS	[M+Na]+	134.4	32859911
AllCCS	[M-H]-	128.3	32859911
AllCCS	[M+Na-2H]-	130.2	32859911
AllCCS	[M+HCOO]-	132.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1,N1-Dimethylbenzene-1,2-diamine	CN(C)C1=CC=CC=C1N	2027.1	Standard polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine	CN(C)C1=CC=CC=C1N	1205.4	Standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine	CN(C)C1=CC=CC=C1N	1280.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1,N1-Dimethylbenzene-1,2-diamine,1TMS,isomer #1	CN(C)C1=CC=CC=C1N[Si](C)(C)C	1450.0	Semi standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,1TMS,isomer #1	CN(C)C1=CC=CC=C1N[Si](C)(C)C	1459.0	Standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,1TMS,isomer #1	CN(C)C1=CC=CC=C1N[Si](C)(C)C	1695.3	Standard polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,2TMS,isomer #1	CN(C)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1463.6	Semi standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,2TMS,isomer #1	CN(C)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1592.5	Standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,2TMS,isomer #1	CN(C)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1658.4	Standard polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,1TBDMS,isomer #1	CN(C)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	1677.2	Semi standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,1TBDMS,isomer #1	CN(C)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	1674.3	Standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,1TBDMS,isomer #1	CN(C)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	1885.1	Standard polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,2TBDMS,isomer #1	CN(C)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1876.9	Semi standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,2TBDMS,isomer #1	CN(C)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2018.2	Standard non polar	33892256
N1,N1-Dimethylbenzene-1,2-diamine,2TBDMS,isomer #1	CN(C)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1924.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N1-Dimethylbenzene-1,2-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-7900000000-b135f7b90ff17aca7660	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1,N1-Dimethylbenzene-1,2-diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76083

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N1,N1-Dimethylbenzene-1,2-diamine (HMDB0255291)

MOL for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

3D MOL for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

3D SDF for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

3D-SDF for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

PDB for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

3D PDB for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

SMILES for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

INCHI for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

Structure for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

3D Structure for HMDB0255291 (N1,N1-Dimethylbenzene-1,2-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra