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

C13H11ClN2O2 — CID 17058958

IUPAC2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccncc2)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c14-12-7-10(1-2-11(12)13(17)18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyAYXKPGHFWNBDRM-UHFFFAOYSA-N
MW262.70 g/mol
LogP3.05
Rot. Bonds4

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

2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid (PubChem CID 17058958) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
PubChem CID17058958
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccncc2)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c14-12-7-10(1-2-11(12)13(17)18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyAYXKPGHFWNBDRM-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-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
2-chloro-N-methyl-5-(pyridin-4-ylmethylamino)benzamide
CID 54864534
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
CID 135241315
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
CID 101486213
2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059025
6-chloro-N-(3,4-dichlorophenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10294845
2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid (CID 17058958) is 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2ccncc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid?
The InChIKey is AYXKPGHFWNBDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-12-7-10(1-2-11(12)13(17)18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid?
2-chloro-4-(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 2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid is sourced from PubChem (CID 17058958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).