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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

2021-09-10 22:28:22 UTC

Update Date

2021-09-26 22:53:51 UTC

HMDB ID

HMDB0245399

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dimethylaniline

Description

2,3-Dimethylaniline belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. Based on a literature review very few articles have been published on 2,3-Dimethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dimethylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dimethylaniline 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 NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₁N

Average Molecular Weight

121.183

Monoisotopic Molecular Weight

121.089149358

IUPAC Name

2,3-dimethylaniline

Traditional Name

2,3-dimethylaniline

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(N)=CC=C1

InChI Identifier

InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3

InChI Key

VVAKEQGKZNKUSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

o-Xylenes

Alternative Parents

Substituents

O-xylene
Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
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	1.8	ALOGPS
logP	2.17	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	4.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.84 m³·mol⁻¹	ChemAxon
Polarizability	14.3 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]+	129.393	30932474
DeepCCS	[M-H]-	125.971	30932474
DeepCCS	[M-2H]-	163.186	30932474
DeepCCS	[M+Na]+	138.519	30932474
AllCCS	[M+H]+	127.2	32859911
AllCCS	[M+H-H2O]+	122.6	32859911
AllCCS	[M+NH4]+	131.5	32859911
AllCCS	[M+Na]+	132.7	32859911
AllCCS	[M-H]-	121.9	32859911
AllCCS	[M+Na-2H]-	124.2	32859911
AllCCS	[M+HCOO]-	126.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dimethylaniline	CC1=C(C)C(N)=CC=C1	1881.6	Standard polar	33892256
2,3-Dimethylaniline	CC1=C(C)C(N)=CC=C1	1165.5	Standard non polar	33892256
2,3-Dimethylaniline	CC1=C(C)C(N)=CC=C1	1187.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dimethylaniline,1TMS,isomer #1	CC1=CC=CC(N[Si](C)(C)C)=C1C	1305.4	Semi standard non polar	33892256
2,3-Dimethylaniline,1TMS,isomer #1	CC1=CC=CC(N[Si](C)(C)C)=C1C	1325.4	Standard non polar	33892256
2,3-Dimethylaniline,1TMS,isomer #1	CC1=CC=CC(N[Si](C)(C)C)=C1C	1459.3	Standard polar	33892256
2,3-Dimethylaniline,2TMS,isomer #1	CC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C	1409.2	Semi standard non polar	33892256
2,3-Dimethylaniline,2TMS,isomer #1	CC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C	1468.7	Standard non polar	33892256
2,3-Dimethylaniline,2TMS,isomer #1	CC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1C	1488.6	Standard polar	33892256
2,3-Dimethylaniline,1TBDMS,isomer #1	CC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1C	1595.4	Semi standard non polar	33892256
2,3-Dimethylaniline,1TBDMS,isomer #1	CC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1C	1524.3	Standard non polar	33892256
2,3-Dimethylaniline,1TBDMS,isomer #1	CC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1C	1658.9	Standard polar	33892256
2,3-Dimethylaniline,2TBDMS,isomer #1	CC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C	1854.4	Semi standard non polar	33892256
2,3-Dimethylaniline,2TBDMS,isomer #1	CC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C	1884.2	Standard non polar	33892256
2,3-Dimethylaniline,2TBDMS,isomer #1	CC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1C	1770.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dimethylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6900000000-8cff03ec910f7d546f55	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dimethylaniline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 10V, Positive-QTOF	splash10-05fr-0900000000-824bff5abac02636783e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 20V, Positive-QTOF	splash10-05fr-1900000000-00f3336e77678c9e3287	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 40V, Positive-QTOF	splash10-0pdi-9400000000-58c2bbd5036680601223	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 10V, Negative-QTOF	splash10-00di-0900000000-0d5d6eb05809333c3917	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 20V, Negative-QTOF	splash10-00di-0900000000-95281e7cae23e3e3f653	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 40V, Negative-QTOF	splash10-0uk9-9800000000-47c4e99886645da9be53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 10V, Positive-QTOF	splash10-00di-0900000000-546251727fe6e579bd4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 20V, Positive-QTOF	splash10-00di-1900000000-242f42d4ee47836fd872	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 40V, Positive-QTOF	splash10-0kdi-9300000000-d9ecbdf9e9820f3b779f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 10V, Negative-QTOF	splash10-00di-0900000000-300e5678301fe5e998c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 20V, Negative-QTOF	splash10-00di-1900000000-f8a61a00145e2088daa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dimethylaniline 40V, Negative-QTOF	splash10-00di-3900000000-8867effdda80202d89c8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

13840647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6893

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 2,3-Dimethylaniline (HMDB0245399)

MOL for HMDB0245399 (2,3-Dimethylaniline)

3D MOL for HMDB0245399 (2,3-Dimethylaniline)

3D SDF for HMDB0245399 (2,3-Dimethylaniline)

3D-SDF for HMDB0245399 (2,3-Dimethylaniline)

PDB for HMDB0245399 (2,3-Dimethylaniline)

3D PDB for HMDB0245399 (2,3-Dimethylaniline)

SMILES for HMDB0245399 (2,3-Dimethylaniline)

INCHI for HMDB0245399 (2,3-Dimethylaniline)

Structure for HMDB0245399 (2,3-Dimethylaniline)

3D Structure for HMDB0245399 (2,3-Dimethylaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra