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

• ChemBase ID: 23340
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(Nc1cc(cc(c1)C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H16N2O/c1-10-6-11(2)8-14(7-10)17-15(18)12-4-3-5-13(16)9-12/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: YFZPKHBDGWIZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102630-90-0
• MDL Number: MFCD03166485
• PubChem SID: 160986647
• PubChem CID: 8566707

CALCULATED PROPERTIES

• Acid pKa: 12.734163
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2610002
• LogD (pH = 7.4): 3.2630217
• Log P: 3.2630475
• Molar Refractivity: 76.3743 cm^3
• Polarizability: 27.615604 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