N-(4-aminophenyl)-2-[4-(propan-2-yl)phenoxy]acetamide

• ChemBase ID: 23374
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1ccc(N)cc1)COc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N)COc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H20N2O2/c1-12(2)13-3-9-16(10-4-13)21-11-17(20)19-15-7-5-14(18)6-8-15/h3-10,12H,11,18H2,1-2H3,(H,19,20)
• InChIKey: VWWFBLVDWOBLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-[4-(propan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(4-isopropylphenoxy)acetamide
• Synonyms: N-(4-Aminophenyl)-2-(4-isopropylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09731100
• PubChem SID: 160986681
• PubChem CID: 16784365

CALCULATED PROPERTIES

• Molar Refractivity: 85.7743 cm^3
• Polarizability: 32.065407 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.792633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1350417
• LogD (pH = 7.4): 3.143828
• Log P: 3.143943

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false