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

• ChemBase ID: 21568
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(c1c(N)cccc1)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1ccccc1N)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H16N2O/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: FYCFCRRBRLVDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102630-81-9
• MDL Number: MFCD00121517
• PubChem SID: 160984875
• PubChem CID: 478824

CALCULATED PROPERTIES

• Acid pKa: 12.772266
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.912684
• LogD (pH = 7.4): 3.9130428
• Log P: 3.9130476
• Molar Refractivity: 76.3743 cm^3
• Polarizability: 27.616215 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