N-(3-aminophenyl)-4-methylbenzamide

• ChemBase ID: 22623
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C14H14N2O/c1-10-5-7-11(8-6-10)14(17)16-13-4-2-3-12(15)9-13/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: SEVIOCGFMOIHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 613656-89-6
• MDL Number: MFCD01360424
• PubChem SID: 160985930
• PubChem CID: 5230761

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.7495027
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.849543 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.074071
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.73994

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false