2-chloro-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 240637
• Molecular Formular: C12H19ClN2O2
• Molecular Mass: 258.74446
• Monoisotopic Mass: 258.11350554
• SMILES: C(c1occc1)(CNC(=O)CCl)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNC(=O)CCl)CC
• InChI: InChI=1S/C12H19ClN2O2/c1-3-15(4-2)10(9-14-12(16)8-13)11-6-5-7-17-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)
• InChIKey: SOJCMNNYLHYGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(diethylamino)-2-(2-furyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD06361974
• PubChem SID: 164296547
• PubChem CID: 4868408

CALCULATED PROPERTIES

• Acid pKa: 12.920582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1816815
• LogD (pH = 7.4): 0.5845378
• Log P: 1.3074788
• Molar Refractivity: 68.3058 cm^3
• Polarizability: 26.508587 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%