4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid

C15H14ClNO2 — CID 17058925

IUPAC4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C15H14ClNO2/c1-10-2-4-11(5-3-10)9-17-14-8-12(15(18)19)6-7-13(14)16/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyWFLUNFORPLNJAT-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.96
Rot. Bonds4

About 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid

4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid (PubChem CID 17058925) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
PubChem CID17058925
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
SMILESCc1ccc(CNc2cc(C(=O)O)ccc2Cl)cc1
InChIInChI=1S/C15H14ClNO2/c1-10-2-4-11(5-3-10)9-17-14-8-12(15(18)19)6-7-13(14)16/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyWFLUNFORPLNJAT-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539562
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
N-benzyl-2-chloro-5-methylaniline
CID 83290853
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid
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4-chloro-3-(2-hydroxypropylamino)benzoic acid
CID 82539769

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid (CID 17058925) is 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid is Cc1ccc(CNc2cc(C(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid?
The InChIKey is WFLUNFORPLNJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-10-2-4-11(5-3-10)9-17-14-8-12(15(18)19)6-7-13(14)16/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid?
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid has a molecular weight of 275.74 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 17058925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).