N-(4-aminophenyl)-2-(2-methylpropoxy)benzamide

• ChemBase ID: 23319
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(c1c(OCC(C)C)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: CC(COc1ccccc1C(=O)Nc1ccc(cc1)N)C
• InChI: InChI=1S/C17H20N2O2/c1-12(2)11-21-16-6-4-3-5-15(16)17(20)19-14-9-7-13(18)8-10-14/h3-10,12H,11,18H2,1-2H3,(H,19,20)
• InChIKey: PMWIRFRUWXUUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(2-methylpropoxy)benzamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(2-methylpropoxy)benzamide
• Synonyms: N-(4-Aminophenyl)-2-isobutoxybenzamide

Database IDs

• MDL Number: MFCD09997432
• PubChem SID: 160986626
• PubChem CID: 28306767

CALCULATED PROPERTIES

• Acid pKa: 12.247111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.315075
• LogD (pH = 7.4): 3.3227322
• Log P: 3.3228366
• Molar Refractivity: 86.4993 cm^3
• Polarizability: 32.121582 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false