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

• ChemBase ID: 23051
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: N(c1c(cc(N)cc1)C)C(=O)COc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1ccccc1Cl
• InChI: InChI=1S/C15H15ClN2O2/c1-10-8-11(17)6-7-13(10)18-15(19)9-20-14-5-3-2-4-12(14)16/h2-8H,9,17H2,1H3,(H,18,19)
• InChIKey: IFEHAOYPEDRZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09735888
• PubChem SID: 160986358
• PubChem CID: 16789126

CALCULATED PROPERTIES

• Acid pKa: 12.795469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0025544
• LogD (pH = 7.4): 3.016221
• Log P: 3.0163999
• Molar Refractivity: 81.4295 cm^3
• Polarizability: 30.274527 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