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

• ChemBase ID: 23012
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N(c1c(cc(N)cc1)C)C(=O)COc1c(C(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1ccccc1C(C)C
• InChI: InChI=1S/C18H22N2O2/c1-12(2)15-6-4-5-7-17(15)22-11-18(21)20-16-9-8-14(19)10-13(16)3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
• InChIKey: YTOCGMHKOWXTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-[2-(propan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(2-isopropylphenoxy)acetamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-(2-isopropylphenoxy)-acetamide

Database IDs

• MDL Number: MFCD09727934
• PubChem SID: 160986319
• PubChem CID: 16781238

CALCULATED PROPERTIES

• Acid pKa: 12.7971525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6422262
• LogD (pH = 7.4): 3.6571686
• Log P: 3.6573644
• Molar Refractivity: 90.8155 cm^3
• Polarizability: 33.83297 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