N-(3-amino-2-methylphenyl)-2-(4-ethylphenoxy)acetamide

• ChemBase ID: 22949
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(c(NC(=O)COc2ccc(cc2)CC)cccc1N)C
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C17H20N2O2/c1-3-13-7-9-14(10-8-13)21-11-17(20)19-16-6-4-5-15(18)12(16)2/h4-10H,3,11,18H2,1-2H3,(H,19,20)
• InChIKey: GCIQYHOYXQYGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735088
• PubChem SID: 160986256
• PubChem CID: 16788326

CALCULATED PROPERTIES

• Acid pKa: 12.602015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3624215
• LogD (pH = 7.4): 3.3702419
• Log P: 3.3703454
• Molar Refractivity: 86.2669 cm^3
• Polarizability: 31.989906 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