N-(4-amino-2-methylphenyl)-2-(4-methylphenoxy)acetamide

• ChemBase ID: 23031
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: N(c1c(cc(N)cc1)C)C(=O)COc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1ccc(cc1)C
• InChI: InChI=1S/C16H18N2O2/c1-11-3-6-14(7-4-11)20-10-16(19)18-15-8-5-13(17)9-12(15)2/h3-9H,10,17H2,1-2H3,(H,18,19)
• InChIKey: VBQCDRRTKDCOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807686
• PubChem SID: 160986338
• PubChem CID: 20113470

CALCULATED PROPERTIES

• Acid pKa: 12.797557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9104888
• LogD (pH = 7.4): 2.925579
• Log P: 2.9257765
• Molar Refractivity: 81.6659 cm^3
• Polarizability: 30.146584 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