N-(3-amino-2-methylphenyl)-2-(4-chlorophenoxy)propanamide

• ChemBase ID: 22966
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C(Oc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc(cc1)Cl)C)Nc1cccc(c1C)N
• InChI: InChI=1S/C16H17ClN2O2/c1-10-14(18)4-3-5-15(10)19-16(20)11(2)21-13-8-6-12(17)7-9-13/h3-9,11H,18H2,1-2H3,(H,19,20)
• InChIKey: OUSROFSVKAESDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997235
• PubChem SID: 160986273
• PubChem CID: 43080263

CALCULATED PROPERTIES

• Acid pKa: 12.807928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5776703
• LogD (pH = 7.4): 3.5850673
• Log P: 3.585164
• Molar Refractivity: 85.9234 cm^3
• Polarizability: 32.087143 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