N-(3-aminophenyl)-2-[2-(propan-2-yl)phenoxy]acetamide

• ChemBase ID: 22600
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1cc(N)ccc1)COc1c(C(C)C)cccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)COc1ccccc1C(C)C
• InChI: InChI=1S/C17H20N2O2/c1-12(2)15-8-3-4-9-16(15)21-11-17(20)19-14-7-5-6-13(18)10-14/h3-10,12H,11,18H2,1-2H3,(H,19,20)
• InChIKey: CIBYGJURPGRGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-[2-(propan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(2-isopropylphenoxy)acetamide
• Synonyms: N-(3-Aminophenyl)-2-(2-isopropylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09742153
• PubChem SID: 160985907
• PubChem CID: 16795328

CALCULATED PROPERTIES

• Acid pKa: 12.554647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.135167
• LogD (pH = 7.4): 3.1438284
• Log P: 3.143943
• Molar Refractivity: 85.7743 cm^3
• Polarizability: 32.068085 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