4-amino-N-(2,3-dimethylphenyl)benzamide

• ChemBase ID: 23431
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C15H16N2O/c1-10-4-3-5-14(11(10)2)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: QFEZYTBYDFNYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,3-dimethylphenyl)benzamide
• IUPAC Traditional name: 4-amino-N-(2,3-dimethylphenyl)benzamide
• Synonyms: 4-Amino-N-(2,3-dimethylphenyl)benzamide

Database IDs

• CAS Number: 29027-72-3
• MDL Number: MFCD01757449
• PubChem SID: 160986738
• PubChem CID: 207022

CALCULATED PROPERTIES

• Acid pKa: 13.014352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.261966
• LogD (pH = 7.4): 3.2630339
• Log P: 3.2630475
• Molar Refractivity: 76.3743 cm^3
• Polarizability: 27.615232 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