N-(3-amino-4-chlorophenyl)-2-(4-methylphenoxy)propanamide

• ChemBase ID: 23159
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OC(C(=O)Nc1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C16H17ClN2O2/c1-10-3-6-13(7-4-10)21-11(2)16(20)19-12-5-8-14(17)15(18)9-12/h3-9,11H,18H2,1-2H3,(H,19,20)
• InChIKey: ABNSYQWNMYEXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(4-methylphenoxy)propanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(4-methylphenoxy)propanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(4-methylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997330
• PubChem SID: 160986466
• PubChem CID: 43102550

CALCULATED PROPERTIES

• Acid pKa: 12.690915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5848267
• LogD (pH = 7.4): 3.5851576
• Log P: 3.585164
• Molar Refractivity: 85.9234 cm^3
• Polarizability: 32.093094 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