N-(4-amino-2-methylphenyl)benzamide

• ChemBase ID: 23027
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H14N2O/c1-10-9-12(15)7-8-13(10)16-14(17)11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: NBDOSEUNJLCDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)benzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)benzamide
• Synonyms: N-(4-Amino-2-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD01145119
• PubChem SID: 160986334
• PubChem CID: 3245571

CALCULATED PROPERTIES

• Acid pKa: 12.77671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.732232
• LogD (pH = 7.4): 2.7494009
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.848978 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