1-(5-methoxy-1-benzofuran-3-yl)ethan-1-amine

• ChemBase ID: 117987
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(c2c(oc1)ccc(c2)OC)C(N)C
• Canonical SMILES: COc1ccc2c(c1)c(co2)C(N)C
• InChI: InChI=1S/C11H13NO2/c1-7(12)10-6-14-11-4-3-8(13-2)5-9(10)11/h3-7H,12H2,1-2H3
• InChIKey: HLBUEVSMKBQOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1-benzofuran-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-methoxy-1-benzofuran-3-yl)ethanamine
• Synonyms: 1-(5-Methoxy-1-benzofuran-3-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD00589298
• PubChem SID: 162089893
• PubChem CID: 18947286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4653406
• LogD (pH = 7.4): -0.48445252
• Log P: 1.5170414
• Molar Refractivity: 54.2545 cm^3
• Polarizability: 22.444881 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.963

Product Information

• Purity: 95+%
• Salt Data: HCl