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

• ChemBase ID: 23173
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccc(cc1)C)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(c(c1)N)Cl)Oc1ccc(cc1)C
• InChI: InChI=1S/C17H19ClN2O2/c1-3-16(22-13-7-4-11(2)5-8-13)17(21)20-12-6-9-14(18)15(19)10-12/h4-10,16H,3,19H2,1-2H3,(H,20,21)
• InChIKey: YRFWOCGNARONSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997340
• PubChem SID: 160986480
• PubChem CID: 46735831

CALCULATED PROPERTIES

• Acid pKa: 12.589733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1073265
• LogD (pH = 7.4): 4.1076794
• Log P: 4.1076865
• Molar Refractivity: 90.4474 cm^3
• Polarizability: 33.932007 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false