N-(3-aminophenyl)-4-chlorobenzamide

• ChemBase ID: 22610
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C13H11ClN2O/c14-10-6-4-9(5-7-10)13(17)16-12-3-1-2-11(15)8-12/h1-8H,15H2,(H,16,17)
• InChIKey: RCPUMSGSCKNPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-4-chlorobenzamide
• IUPAC Traditional name: N-(3-aminophenyl)-4-chlorobenzamide
• Synonyms: N-(3-Aminophenyl)-4-chlorobenzamide

Database IDs

• CAS Number: 905811-04-3
• MDL Number: MFCD01027216
• PubChem SID: 160985917
• PubChem CID: 16481154

CALCULATED PROPERTIES

• Acid pKa: 12.890102
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.833939
• LogD (pH = 7.4): 2.8401692
• Log P: 2.8402493
• Molar Refractivity: 71.0967 cm^3
• Polarizability: 25.943834 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