2-chloro-N-[(3-propoxyphenyl)methyl]acetamide

• ChemBase ID: 260711
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NCc1cc(OCCC)ccc1)CCl
• Canonical SMILES: CCCOc1cccc(c1)CNC(=O)CCl
• InChI: InChI=1S/C12H16ClNO2/c1-2-6-16-11-5-3-4-10(7-11)9-14-12(15)8-13/h3-5,7H,2,6,8-9H2,1H3,(H,14,15)
• InChIKey: MBRQHNKSBMHHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-propoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-propoxyphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(3-propoxyphenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD16495550
• PubChem SID: 164316621
• PubChem CID: 50987933

CALCULATED PROPERTIES

• Acid pKa: 13.027471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1768637
• LogD (pH = 7.4): 2.176863
• Log P: 2.1768637
• Molar Refractivity: 64.4642 cm^3
• Polarizability: 25.091465 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%