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

C13H11ClN2O2 — CID 16767368

IUPAC2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2cccnc2)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c14-12-6-10(3-4-11(12)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18)
InChIKeyNVUNMDKIQCAFFV-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.05
Rot. Bonds4

About 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid

2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 16767368) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
PubChem CID16767368
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2cccnc2)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c14-12-6-10(3-4-11(12)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18)
InChIKeyNVUNMDKIQCAFFV-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

2,6-dichloro-4-(pyridin-3-ylmethylamino)phenol
CID 18778349
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2,4-dichloro-N-[3-(pyridin-3-ylmethylamino)phenyl]benzamide
CID 1254200
3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 19644356
N-(3-chloro-4-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213171
2-chloro-5-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzoic acid
CID 17058523
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 62948957
N-phenyl-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213139
5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
CID 17058484
N-(2,4-dichlorophenyl)-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191437

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid (CID 16767368) is 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2cccnc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is NVUNMDKIQCAFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-12-6-10(3-4-11(12)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid?
2-chloro-4-(pyridin-3-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 2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 16767368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).