2-chloro-N-({3-[(2-ethoxyethoxy)methyl]phenyl}methyl)acetamide

• ChemBase ID: 260639
• Molecular Formular: C14H20ClNO3
• Molecular Mass: 285.7665
• Monoisotopic Mass: 285.11317119
• SMILES: C(=O)(NCc1cc(COCCOCC)ccc1)CCl
• Canonical SMILES: CCOCCOCc1cccc(c1)CNC(=O)CCl
• InChI: InChI=1S/C14H20ClNO3/c1-2-18-6-7-19-11-13-5-3-4-12(8-13)10-16-14(17)9-15/h3-5,8H,2,6-7,9-11H2,1H3,(H,16,17)
• InChIKey: OXXQLDQWIDRPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({3-[(2-ethoxyethoxy)methyl]phenyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-({3-[(2-ethoxyethoxy)methyl]phenyl}methyl)acetamide
• Synonyms: 2-chloro-N-({3-[(2-ethoxyethoxy)methyl]phenyl}methyl)acetamide

Database IDs

• MDL Number: MFCD18838637
• PubChem SID: 164316549
• PubChem CID: 54592482

CALCULATED PROPERTIES

• Acid pKa: 12.9251585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6408138
• LogD (pH = 7.4): 1.6408128
• Log P: 1.6408138
• Molar Refractivity: 76.0876 cm^3
• Polarizability: 29.490105 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%