N-(3-amino-4-chlorophenyl)-4-tert-butylbenzamide

• ChemBase ID: 23150
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C17H19ClN2O/c1-17(2,3)12-6-4-11(5-7-12)16(21)20-13-8-9-14(18)15(19)10-13/h4-10H,19H2,1-3H3,(H,20,21)
• InChIKey: MNTONOVPUHYTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-4-tert-butylbenzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-4-tert-butylbenzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-4-(tert-butyl)benzamide

Database IDs

• MDL Number: MFCD09043343
• PubChem SID: 160986457
• PubChem CID: 16771045

CALCULATED PROPERTIES

• Acid pKa: 12.633572
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.384993
• LogD (pH = 7.4): 4.385299
• Log P: 4.3853054
• Molar Refractivity: 89.7626 cm^3
• Polarizability: 33.224342 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