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

• ChemBase ID: 260576
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(NCc1c(COC(C)C)cccc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccccc1COC(C)C
• InChI: InChI=1S/C13H18ClNO2/c1-10(2)17-9-12-6-4-3-5-11(12)8-15-13(16)7-14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
• InChIKey: KCCSFKMWQISPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838631
• PubChem SID: 164316486
• PubChem CID: 54592465

CALCULATED PROPERTIES

• Acid pKa: 13.226464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1043644
• LogD (pH = 7.4): 2.104364
• Log P: 2.1043644
• Molar Refractivity: 69.4629 cm^3
• Polarizability: 26.938028 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%