N-(3-aminophenyl)-3-methylbenzamide

• ChemBase ID: 22612
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1cc(N)ccc1)c1cc(ccc1)C
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H14N2O/c1-10-4-2-5-11(8-10)14(17)16-13-7-3-6-12(15)9-13/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: UKCPUGSGOXBKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 585517-66-4
• MDL Number: MFCD01806272
• PubChem SID: 160985919
• PubChem CID: 5230760

CALCULATED PROPERTIES

• Acid pKa: 12.957422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7384646
• LogD (pH = 7.4): 2.7494838
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.849556 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