2-chloro-N-{[4-(dimethylamino)phenyl]methyl}acetamide

• ChemBase ID: 251685
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(NCc1ccc(N(C)C)cc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C11H15ClN2O/c1-14(2)10-5-3-9(4-6-10)8-13-11(15)7-12/h3-6H,7-8H2,1-2H3,(H,13,15)
• InChIKey: YKHOGLDWTMWRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-(dimethylamino)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[4-(dimethylamino)benzyl]acetamide

Database IDs

• CAS Number: 57678-38-3
• MDL Number: MFCD08444151
• PubChem SID: 164307595
• PubChem CID: 9295463

CALCULATED PROPERTIES

• Acid pKa: 13.330146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4748552
• LogD (pH = 7.4): 1.5620154
• Log P: 1.5632485
• Molar Refractivity: 63.157 cm^3
• Polarizability: 23.707888 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%