N-[1-(1-benzofuran-2-yl)ethyl]-2-chloro-N-methylacetamide

• ChemBase ID: 260551
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: c1(oc2c(c1)cccc2)C(N(C(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)N(C(c1cc2c(o1)cccc2)C)C
• InChI: InChI=1S/C13H14ClNO2/c1-9(15(2)13(16)8-14)12-7-10-5-3-4-6-11(10)17-12/h3-7,9H,8H2,1-2H3
• InChIKey: OUDVMYURCVBALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-benzofuran-2-yl)ethyl]-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-[1-(1-benzofuran-2-yl)ethyl]-2-chloro-N-methylacetamide
• Synonyms: N-[1-(1-benzofuran-2-yl)ethyl]-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD13154475
• PubChem SID: 164316461
• PubChem CID: 54592460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1745803
• LogD (pH = 7.4): 2.1745803
• Log P: 2.1745803
• Molar Refractivity: 66.7625 cm^3
• Polarizability: 26.932817 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%