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

• ChemBase ID: 22936
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(c(NC(=O)Cc2ccc(cc2)OC)cccc1N)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C16H18N2O2/c1-11-14(17)4-3-5-15(11)18-16(19)10-12-6-8-13(20-2)9-7-12/h3-9H,10,17H2,1-2H3,(H,18,19)
• InChIKey: LGUMHJWMWIXXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09810318
• PubChem SID: 160986243
• PubChem CID: 20120923

CALCULATED PROPERTIES

• Acid pKa: 14.065854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5628498
• LogD (pH = 7.4): 2.5720022
• Log P: 2.5721202
• Molar Refractivity: 81.8477 cm^3
• Polarizability: 30.222866 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