2-{[1-(3-ethyl-1-benzofuran-2-yl)ethyl]amino}acetamide

• ChemBase ID: 265558
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(oc2c(c1CC)cccc2)C(NCC(=O)N)C
• Canonical SMILES: CCc1c(oc2c1cccc2)C(NCC(=O)N)C
• InChI: InChI=1S/C14H18N2O2/c1-3-10-11-6-4-5-7-12(11)18-14(10)9(2)16-8-13(15)17/h4-7,9,16H,3,8H2,1-2H3,(H2,15,17)
• InChIKey: ACTCSCRWHHYBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-ethyl-1-benzofuran-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: 2-{[1-(3-ethyl-1-benzofuran-2-yl)ethyl]amino}acetamide
• Synonyms: 2-{[1-(3-ethyl-1-benzofuran-2-yl)ethyl]amino}acetamide

Database IDs

• MDL Number: MFCD09050891
• PubChem SID: 164321468
• PubChem CID: 16778405

CALCULATED PROPERTIES

• Polarizability: 28.41571 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.055174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3182619
• LogD (pH = 7.4): 1.3060232
• Log P: 1.656325
• Molar Refractivity: 69.9924 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%