N-(4-amino-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide

• ChemBase ID: 23014
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N(c1c(cc(N)cc1)C)C(=O)COc1c(cccc1C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1c(C)cccc1C
• InChI: InChI=1S/C17H20N2O2/c1-11-5-4-6-12(2)17(11)21-10-16(20)19-15-8-7-14(18)9-13(15)3/h4-9H,10,18H2,1-3H3,(H,19,20)
• InChIKey: QSUJXJIUBYSIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-(2,6-dimethylphenoxy) acetamide

Database IDs

• MDL Number: MFCD09732669
• PubChem SID: 160986321
• PubChem CID: 16785931

CALCULATED PROPERTIES

• Acid pKa: 12.796774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4237986
• LogD (pH = 7.4): 3.438999
• Log P: 3.439198
• Molar Refractivity: 86.7071 cm^3
• Polarizability: 31.914145 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