N-(3-amino-4-methylphenyl)benzamide

• ChemBase ID: 45503
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C14H14N2O/c1-10-7-8-12(9-13(10)15)16-14(17)11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)
• InChIKey: ZKMYHZKZDMIROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)benzamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)benzamide
• Synonyms: N-(3-Amino-4-methylphenyl)benzamide

Database IDs

• CAS Number: 221875-98-5
• MDL Number: MFCD02046983
• PubChem SID: 162050266
• PubChem CID: 1120264

CALCULATED PROPERTIES

• Acid pKa: 13.098786
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.742753
• LogD (pH = 7.4): 2.749538
• Log P: 2.7496262
• Molar Refractivity: 71.3331 cm^3
• Polarizability: 25.849188 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.872

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%