N-(2-aminophenyl)-4-tert-butylbenzamide

• ChemBase ID: 255365
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(=O)(Nc1c(N)cccc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1ccccc1N
• InChI: InChI=1S/C17H20N2O/c1-17(2,3)13-10-8-12(9-11-13)16(20)19-15-7-5-4-6-14(15)18/h4-11H,18H2,1-3H3,(H,19,20)
• InChIKey: WNUQREGTGZRIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-4-tert-butylbenzamide
• IUPAC Traditional name: N-(2-aminophenyl)-4-tert-butylbenzamide
• Synonyms: N-(2-aminophenyl)-4-tert-butylbenzamide

Database IDs

• CAS Number: 219492-28-1
• MDL Number: MFCD02585708
• PubChem SID: 164311275
• PubChem CID: 1133079

CALCULATED PROPERTIES

• Acid pKa: 12.168155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7789845
• LogD (pH = 7.4): 3.7812252
• Log P: 3.781261
• Molar Refractivity: 84.9578 cm^3
• Polarizability: 31.383413 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.249

Product Information

• Purity: 95%