4-methyl-3-(pyridin-3-ylamino)benzoic acid

C13H12N2O2 — CID 82536002

IUPAC4-methyl-3-(pyridin-3-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cccnc1
InChIInChI=1S/C13H12N2O2/c1-9-4-5-10(13(16)17)7-12(9)15-11-3-2-6-14-8-11/h2-8,15H,1H3,(H,16,17)
InChIKeyHJFFKPQLMYWDGM-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.83
Rot. Bonds3

About 4-methyl-3-(pyridin-3-ylamino)benzoic acid

4-methyl-3-(pyridin-3-ylamino)benzoic acid (PubChem CID 82536002) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-methyl-3-(pyridin-3-ylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(pyridin-3-ylamino)benzoic acid
PubChem CID82536002
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-methyl-3-(pyridin-3-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cccnc1
InChIInChI=1S/C13H12N2O2/c1-9-4-5-10(13(16)17)7-12(9)15-11-3-2-6-14-8-11/h2-8,15H,1H3,(H,16,17)
InChIKeyHJFFKPQLMYWDGM-UHFFFAOYSA-N
XLogP2.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyridin-3-ylamino)benzoic acid
CID 62231528
N-(5-chloro-2-methylphenyl)pyridin-3-amine
CID 82536338
4-methyl-3-(pyridin-3-ylsulfonylamino)benzoic acid
CID 24709903
3-[[(Z)-2-amino-2-pyridin-3-ylethenyl]amino]-4-methylbenzoic acid
CID 164531312
3-[3-(dimethylamino)anilino]-4-methylbenzoic acid
CID 82535979
benzene-1,3-dicarboxylic acid;N-methylpyridin-3-amine;hydrochloride
CID 174581600
ethane;N-(2-methylphenyl)pyridin-3-amine
CID 143449341
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-[(1-benzylpyrazol-4-yl)amino]-4-methylbenzoic acid
CID 110452864
3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid
CID 15340642
4-[(5-carboxy-2-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53271010
3-methyl-4-(2-pyridin-3-ylethylamino)benzoic acid
CID 55107885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(pyridin-3-ylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(pyridin-3-ylamino)benzoic acid (CID 82536002) is 4-methyl-3-(pyridin-3-ylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(pyridin-3-ylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(pyridin-3-ylamino)benzoic acid is Cc1ccc(C(=O)O)cc1Nc1cccnc1.
What is the InChIKey of 4-methyl-3-(pyridin-3-ylamino)benzoic acid?
The InChIKey is HJFFKPQLMYWDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-4-5-10(13(16)17)7-12(9)15-11-3-2-6-14-8-11/h2-8,15H,1H3,(H,16,17).
What are the key properties of 4-methyl-3-(pyridin-3-ylamino)benzoic acid?
4-methyl-3-(pyridin-3-ylamino)benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(pyridin-3-ylamino)benzoic acid is sourced from PubChem (CID 82536002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).