2-chloro-N-{2-[4-(propan-2-yl)phenyl]ethyl}acetamide

• ChemBase ID: 251636
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(NCCc1ccc(cc1)C(C)C)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H18ClNO/c1-10(2)12-5-3-11(4-6-12)7-8-15-13(16)9-14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
• InChIKey: DMVLXAQUJBRWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[4-(propan-2-yl)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-isopropylphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(4-isopropylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD09040356
• PubChem SID: 164307546
• PubChem CID: 16226930

CALCULATED PROPERTIES

• Acid pKa: 13.628684
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.988875
• LogD (pH = 7.4): 2.988875
• Log P: 2.988875
• Molar Refractivity: 67.6742 cm^3
• Polarizability: 26.163614 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%