2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid

C14H13ClN2O2 — CID 62946231

IUPAC2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
SMILESCN(Cc1ccncc1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2/c1-17(9-10-4-6-16-7-5-10)11-2-3-12(14(18)19)13(15)8-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyOCWCJIFUIFWDBH-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid

2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid (PubChem CID 62946231) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
PubChem CID62946231
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
SMILESCN(Cc1ccncc1)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2/c1-17(9-10-4-6-16-7-5-10)11-2-3-12(14(18)19)13(15)8-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyOCWCJIFUIFWDBH-UHFFFAOYSA-N
XLogP3.07
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid (CID 62946231) is 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid is CN(Cc1ccncc1)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid?
The InChIKey is OCWCJIFUIFWDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-17(9-10-4-6-16-7-5-10)11-2-3-12(14(18)19)13(15)8-11/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid?
2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 62946231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).