N-[3-(benzyloxy)propyl]-2-chloroacetamide

• ChemBase ID: 252366
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NCCCOCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCCOCc1ccccc1
• InChI: InChI=1S/C12H16ClNO2/c13-9-12(15)14-7-4-8-16-10-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,14,15)
• InChIKey: URMQMEOYBFCWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzyloxy)propyl]-2-chloroacetamide
• IUPAC Traditional name: N-[3-(benzyloxy)propyl]-2-chloroacetamide
• Synonyms: N-[3-(benzyloxy)propyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD09388778
• PubChem SID: 164308276
• PubChem CID: 16227184

CALCULATED PROPERTIES

• Acid pKa: 13.36741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4681889
• LogD (pH = 7.4): 1.4681885
• Log P: 1.4681889
• Molar Refractivity: 64.6373 cm^3
• Polarizability: 25.106504 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%