2-chloro-N-[3-(1-phenylethoxy)propyl]acetamide

• ChemBase ID: 260533
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(NCCCOC(c1ccccc1)C)CCl
• Canonical SMILES: ClCC(=O)NCCCOC(c1ccccc1)C
• InChI: InChI=1S/C13H18ClNO2/c1-11(12-6-3-2-4-7-12)17-9-5-8-15-13(16)10-14/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16)
• InChIKey: VDBGQVKOSQBZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(1-phenylethoxy)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(1-phenylethoxy)propyl]acetamide
• Synonyms: 2-chloro-N-[3-(1-phenylethoxy)propyl]acetamide

Database IDs

• MDL Number: MFCD19381843
• PubChem SID: 164316443
• PubChem CID: 54592451

CALCULATED PROPERTIES

• Acid pKa: 13.443673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.884764
• LogD (pH = 7.4): 1.8847636
• Log P: 1.884764
• Molar Refractivity: 69.0561 cm^3
• Polarizability: 26.942465 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%