2-amino-N-(3,5-dimethylphenyl)benzamide

• ChemBase ID: 56104
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(c1c(cccc1)N)Nc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)c1ccccc1N
• InChI: InChI=1S/C15H16N2O/c1-10-7-11(2)9-12(8-10)17-15(18)13-5-3-4-6-14(13)16/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: BHJUDUUCXPTBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3,5-dimethylphenyl)benzamide
• IUPAC Traditional name: 2-amino-N-(3,5-dimethylphenyl)benzamide
• Synonyms: 2-Amino-N-(3,5-dimethylphenyl)benzamide

Database IDs

• MDL Number: MFCD02373982
• PubChem SID: 162060867
• PubChem CID: 292651

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.874873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9126825
• LogD (pH = 7.4): 3.9130414
• Log P: 3.9130476
• Molar Refractivity: 76.3743 cm^3
• Polarizability: 27.616722 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false