N-(4-aminophenyl)-4-tert-butylbenzamide

• ChemBase ID: 22919
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(=O)(Nc1ccc(N)cc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H20N2O/c1-17(2,3)13-6-4-12(5-7-13)16(20)19-15-10-8-14(18)9-11-15/h4-11H,18H2,1-3H3,(H,19,20)
• InChIKey: VBKLQORCYTWUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-4-tert-butylbenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-4-tert-butylbenzamide
• Synonyms: N-(4-Aminophenyl)-4-(tert-butyl)benzamide

Database IDs

• MDL Number: MFCD02063072
• PubChem SID: 160986226
• PubChem CID: 721125

CALCULATED PROPERTIES

• Acid pKa: 12.777668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.77093
• LogD (pH = 7.4): 3.7811277
• Log P: 3.781261
• Molar Refractivity: 84.9578 cm^3
• Polarizability: 31.381643 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false