4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid

C13H11ClN2O2 — CID 6471733

IUPAC4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccncc2)c1
InChIInChI=1S/C13H11ClN2O2/c14-11-2-1-10(13(17)18)7-12(11)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyVXZYALXKNRPJNL-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.05
Rot. Bonds4

About 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid

4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid (PubChem CID 6471733) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
PubChem CID6471733
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccncc2)c1
InChIInChI=1S/C13H11ClN2O2/c14-11-2-1-10(13(17)18)7-12(11)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyVXZYALXKNRPJNL-UHFFFAOYSA-N
XLogP3.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N,N-dimethyl-3-(pyridin-4-ylmethylamino)benzamide
CID 43738745
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
4-chloro-3-(pyridine-4-carbonylamino)benzoic acid
CID 24688561
5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
CID 101486213
4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
CID 82539404
4-chloro-3-[[2-(pyridine-4-carbonyloxy)acetyl]amino]benzoic acid
CID 23802638
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid (CID 6471733) is 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid is O=C(O)c1ccc(Cl)c(NCc2ccncc2)c1.
What is the InChIKey of 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid?
The InChIKey is VXZYALXKNRPJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-11-2-1-10(13(17)18)7-12(11)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid?
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid has a molecular weight of 262.70 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 6471733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).