N-(3-aminophenyl)benzamide

• ChemBase ID: 22615
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,14H2,(H,15,16)
• InChIKey: IRFCTHNJIWUUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)benzamide
• IUPAC Traditional name: N-(3-aminophenyl)benzamide
• Synonyms: N-(3-Aminophenyl)benzamide; 3'-AMinobenzanilide

Database IDs

• CAS Number: 16091-26-2
• MDL Number: MFCD00071750
• PubChem SID: 160985922
• PubChem CID: 72896

CALCULATED PROPERTIES

• Acid pKa: 14.914624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2258394
• LogD (pH = 7.4): 2.2360725
• Log P: 2.2362046
• Molar Refractivity: 66.2919 cm^3
• Polarizability: 24.083542 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%