1-(7-ethoxy-1-benzofuran-2-yl)ethan-1-amine

• ChemBase ID: 250012
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: o1c(cc2c1c(OCC)ccc2)C(N)C
• Canonical SMILES: CCOc1cccc2c1oc(c2)C(N)C
• InChI: InChI=1S/C12H15NO2/c1-3-14-10-6-4-5-9-7-11(8(2)13)15-12(9)10/h4-8H,3,13H2,1-2H3
• InChIKey: YXKMVRUDXGEDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-ethoxy-1-benzofuran-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
• Synonyms: 1-(7-ethoxy-1-benzofuran-2-yl)ethanamine

Database IDs

• MDL Number: MFCD07339037
• PubChem SID: 164305922
• PubChem CID: 4962865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8044606
• LogD (pH = 7.4): 0.848957
• Log P: 1.7938505
• Molar Refractivity: 58.8806 cm^3
• Polarizability: 24.297876 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%