N-(3-amino-4-chlorophenyl)-2-phenoxybutanamide

• ChemBase ID: 23177
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(c(c1)N)Cl)Oc1ccccc1
• InChI: InChI=1S/C16H17ClN2O2/c1-2-15(21-12-6-4-3-5-7-12)16(20)19-11-8-9-13(17)14(18)10-11/h3-10,15H,2,18H2,1H3,(H,19,20)
• InChIKey: XTNRXSKZDJFLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997342
• PubChem SID: 160986484
• PubChem CID: 46735833

CALCULATED PROPERTIES

• Acid pKa: 12.589733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5939105
• LogD (pH = 7.4): 3.5942578
• Log P: 3.5942652
• Molar Refractivity: 85.4062 cm^3
• Polarizability: 32.16982 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