N-[1-(1-benzofuran-2-yl)ethyl]-2-chloropropanamide

• ChemBase ID: 253875
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: c1(oc2c(c1)cccc2)C(NC(=O)C(Cl)C)C
• Canonical SMILES: O=C(C(Cl)C)NC(c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C13H14ClNO2/c1-8(14)13(16)15-9(2)12-7-10-5-3-4-6-11(10)17-12/h3-9H,1-2H3,(H,15,16)
• InChIKey: QXLMWDZQNXDGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12496833
• PubChem SID: 164309785
• PubChem CID: 43424729

CALCULATED PROPERTIES

• Acid pKa: 10.796654
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5196664
• LogD (pH = 7.4): 2.519514
• Log P: 2.5196683
• Molar Refractivity: 66.3597 cm^3
• Polarizability: 26.933802 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%