ChemFOnt: Showing chemical card for N,N-Dimethylanthranilic acid (CFc000282150)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:14 UTC

Chemfont ID

CFc000282150

Molecule Identification

Common Name

N,N-Dimethylanthranilic acid

Definition

N,n-dimethylanthranilic acid is a member of the class of compounds known as aminobenzoic acids. Aminobenzoic acids are benzoic acids containing an amine group attached to the benzene moiety. N,n-dimethylanthranilic acid is soluble (in water) and a weakly acidic compound (based on its pKa). N,n-dimethylanthranilic acid can be found in fig, which makes n,n-dimethylanthranilic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Dimethylamino)benzoate	Generator
N,N-Dimethylanthranilate	Generator

Chemical Formula

C₉H₁₁NO₂

Average Molecular Weight

165.1891

Monoisotopic Molecular Weight

165.078978601

IUPAC Name

2-(dimethylamino)benzoic acid

Traditional Name

2-(dimethylamino)benzoic acid

CAS Registry Number

85-91-6

SMILES

CN(C)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)

InChI Key

DVVXXHVHGGWWPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Vinylogous amide
Tertiary amine
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302634)

Food

Fruit

Other fruit

Fig (FooDB: FOOD00081)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.6 g/L	ALOGPS
logP	1.33	ALOGPS
logP	1.74	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.74 m³·mol⁻¹	ChemAxon
Polarizability	17.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302634

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005490

KNApSAcK ID

Not Available

Chemspider ID

62335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N,N-Dimethylanthranilic acid (CFc000282150)

MOL for CFc000282150 (N,N-Dimethylanthranilic acid)

3D MOL for CFc000282150 (N,N-Dimethylanthranilic acid)

3D SDF for CFc000282150 (N,N-Dimethylanthranilic acid)

3D-SDF for CFc000282150 (N,N-Dimethylanthranilic acid)

PDB for CFc000282150 (N,N-Dimethylanthranilic acid)

3D PDB for CFc000282150 (N,N-Dimethylanthranilic acid)

SMILES for CFc000282150 (N,N-Dimethylanthranilic acid)

INCHI for CFc000282150 (N,N-Dimethylanthranilic acid)

Structure for CFc000282150 (N,N-Dimethylanthranilic acid)

3D Structure for CFc000282150 (N,N-Dimethylanthranilic acid)