N-(3-amino-2-methylphenyl)-2-methylbenzamide

• ChemBase ID: 22911
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1c(cccc1N)NC(=O)c1ccccc1C
• InChI: InChI=1S/C15H16N2O/c1-10-6-3-4-7-12(10)15(18)17-14-9-5-8-13(16)11(14)2/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: GILDCCZCOKMBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-methylbenzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-methylbenzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-methylbenzamide

Database IDs

• MDL Number: MFCD09050435
• PubChem SID: 160986218
• PubChem CID: 16777966

CALCULATED PROPERTIES

• Acid pKa: 13.154719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2537317
• LogD (pH = 7.4): 3.2629282
• Log P: 3.2630475
• Molar Refractivity: 76.3743 cm^3
• Polarizability: 27.617119 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