3-amino-2-methyl-N-phenylbenzamide

• ChemBase ID: 266396
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(c1c(c(N)ccc1)C)Nc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1C)N)Nc1ccccc1
• InChI: InChI=1S/C14H14N2O/c1-10-12(8-5-9-13(10)15)14(17)16-11-6-3-2-4-7-11/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: FNQCVQGZMCIKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methyl-N-phenylbenzamide
• IUPAC Traditional name: 3-amino-2-methyl-N-phenylbenzamide
• Synonyms: 3-amino-2-methyl-N-phenylbenzamide

Database IDs

• MDL Number: MFCD09046660
• PubChem SID: 164322306
• PubChem CID: 16774283

CALCULATED PROPERTIES

• Acid pKa: 12.306894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7477946
• LogD (pH = 7.4): 2.7495978
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.850628 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%