N-(3-amino-2-methylphenyl)-2-(2,4-dimethylphenoxy)acetamide

• ChemBase ID: 22913
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(c(NC(=O)COc2c(cc(cc2)C)C)cccc1N)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N)COc1ccc(cc1C)C
• InChI: InChI=1S/C17H20N2O2/c1-11-7-8-16(12(2)9-11)21-10-17(20)19-15-6-4-5-14(18)13(15)3/h4-9H,10,18H2,1-3H3,(H,19,20)
• InChIKey: RKBNXUNOUFODSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-(2,4-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-(2,4-dimethylphenoxy)acetamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-(2,4-dimethylphenoxy) acetamide

Database IDs

• MDL Number: MFCD09728612
• PubChem SID: 160986220
• PubChem CID: 16781912

CALCULATED PROPERTIES

• Acid pKa: 12.601755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.431665
• LogD (pH = 7.4): 3.4390996
• Log P: 3.439198
• Molar Refractivity: 86.7071 cm^3
• Polarizability: 31.913748 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false