3-amino-N-(2,6-dimethylphenyl)benzamide

• ChemBase ID: 23376
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: N(C(=O)c1cc(N)ccc1)c1c(cccc1C)C
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C15H16N2O/c1-10-5-3-6-11(2)14(10)17-15(18)12-7-4-8-13(16)9-12/h3-9H,16H2,1-2H3,(H,17,18)
• InChIKey: LQRZHTFAGDHGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,6-dimethylphenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(2,6-dimethylphenyl)benzamide
• Synonyms: 3-Amino-N-(2,6-dimethylphenyl)benzamide

Database IDs

• CAS Number: 14635-96-2
• MDL Number: MFCD08691863
• PubChem SID: 160986683
• PubChem CID: 13660415

CALCULATED PROPERTIES

• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.413326
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2609847
• LogD (pH = 7.4): 3.2630215
• Log P: 3.2630475
• Molar Refractivity: 76.3743 cm^3
• Polarizability: 27.616695 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false