3-chloro-4-(1-phenylethylamino)benzoic acid

C15H14ClNO2 — CID 63088121

IUPAC3-chloro-4-(1-phenylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccccc1
InChIInChI=1S/C15H14ClNO2/c1-10(11-5-3-2-4-6-11)17-14-8-7-12(15(18)19)9-13(14)16/h2-10,17H,1H3,(H,18,19)
InChIKeyXHKRFDZNILPVJN-UHFFFAOYSA-N
MW275.74 g/mol
LogP4.21
Rot. Bonds4

About 3-chloro-4-(1-phenylethylamino)benzoic acid

3-chloro-4-(1-phenylethylamino)benzoic acid (PubChem CID 63088121) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-chloro-4-(1-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1-phenylethylamino)benzoic acid
PubChem CID63088121
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name3-chloro-4-(1-phenylethylamino)benzoic acid
SMILESCC(Nc1ccc(C(=O)O)cc1Cl)c1ccccc1
InChIInChI=1S/C15H14ClNO2/c1-10(11-5-3-2-4-6-11)17-14-8-7-12(15(18)19)9-13(14)16/h2-10,17H,1H3,(H,18,19)
InChIKeyXHKRFDZNILPVJN-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-(1-phenylethylamino)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 3-chloro-4-(1-phenylethylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(1-phenylethylamino)benzoic acid (CID 63088121) is 3-chloro-4-(1-phenylethylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1-phenylethylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(1-phenylethylamino)benzoic acid is CC(Nc1ccc(C(=O)O)cc1Cl)c1ccccc1.
What is the InChIKey of 3-chloro-4-(1-phenylethylamino)benzoic acid?
The InChIKey is XHKRFDZNILPVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-10(11-5-3-2-4-6-11)17-14-8-7-12(15(18)19)9-13(14)16/h2-10,17H,1H3,(H,18,19).
What are the key properties of 3-chloro-4-(1-phenylethylamino)benzoic acid?
3-chloro-4-(1-phenylethylamino)benzoic acid has a molecular weight of 275.74 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-phenylethylamino)benzoic acid is sourced from PubChem (CID 63088121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).