1-(3-ethyl-1-benzofuran-2-yl)ethan-1-amine

• ChemBase ID: 261678
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1(oc2c(c1CC)cccc2)C(N)C
• Canonical SMILES: CCc1c(oc2c1cccc2)C(N)C
• InChI: InChI=1S/C12H15NO/c1-3-9-10-6-4-5-7-11(10)14-12(9)8(2)13/h4-8H,3,13H2,1-2H3
• InChIKey: LMMKSIKDRVVLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1-benzofuran-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(3-ethyl-1-benzofuran-2-yl)ethanamine
• Synonyms: 1-(3-ethyl-1-benzofuran-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD09041651
• PubChem SID: 164317588
• PubChem CID: 16768144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.03158816
• LogD (pH = 7.4): 1.6271151
• Log P: 2.5527039
• Molar Refractivity: 57.311 cm^3
• Polarizability: 23.581892 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%