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

• ChemBase ID: 260689
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(NCc1c(COCCC)cccc1)CCl
• Canonical SMILES: CCCOCc1ccccc1CNC(=O)CCl
• InChI: InChI=1S/C13H18ClNO2/c1-2-7-17-10-12-6-4-3-5-11(12)9-15-13(16)8-14/h3-6H,2,7-10H2,1H3,(H,15,16)
• InChIKey: UHIXKZHBWZOSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483142
• PubChem SID: 164316599
• PubChem CID: 52908119

CALCULATED PROPERTIES

• Acid pKa: 13.226484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2103117
• LogD (pH = 7.4): 2.2103112
• Log P: 2.2103117
• Molar Refractivity: 69.5681 cm^3
• Polarizability: 26.93803 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.349

Product Information

• Purity: 95%