3-amino-N-(4-chlorophenyl)benzamide

• ChemBase ID: 23327
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(Nc1ccc(Cl)cc1)c1cc(N)ccc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H11ClN2O/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,15H2,(H,16,17)
• InChIKey: PFLYFNYASPUBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-chlorophenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(4-chlorophenyl)benzamide
• Synonyms: 3-Amino-N-(4-chlorophenyl)benzamide

Database IDs

• CAS Number: 115175-17-2
• MDL Number: MFCD01112158
• PubChem SID: 160986634
• PubChem CID: 16780987

CALCULATED PROPERTIES

• Acid pKa: 11.772092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8391705
• LogD (pH = 7.4): 2.8402357
• Log P: 2.8402493
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.935936 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false