N-(4-chlorophenyl)-2-(propylamino)acetamide

• ChemBase ID: 273744
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CNCCC
• Canonical SMILES: CCCNCC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C11H15ClN2O/c1-2-7-13-8-11(15)14-10-5-3-9(12)4-6-10/h3-6,13H,2,7-8H2,1H3,(H,14,15)
• InChIKey: DJXFBZMEXOIBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-(propylamino)acetamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-(propylamino)acetamide
• Synonyms: N-(4-chlorophenyl)-2-(propylamino)acetamide

Database IDs

• MDL Number: MFCD11154493
• PubChem SID: 164329654
• PubChem CID: 28586353

CALCULATED PROPERTIES

• Acid pKa: 13.460569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7171694
• LogD (pH = 7.4): 0.88609797
• Log P: 2.2027817
• Molar Refractivity: 63.1327 cm^3
• Polarizability: 24.12054 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.62

Product Information

• Purity: 95%