1-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethan-1-amine

• ChemBase ID: 117988
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(c(oc2c1cc(cc2)OC)C)C(N)C
• Canonical SMILES: COc1ccc2c(c1)c(C(N)C)c(o2)C
• InChI: InChI=1S/C12H15NO2/c1-7(13)12-8(2)15-11-5-4-9(14-3)6-10(11)12/h4-7H,13H2,1-3H3
• InChIKey: QAYAKUAJCZVLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethanamine
• Synonyms: 1-(5-Methoxy-2-methyl-1-benzofuran-3-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD06409289
• PubChem SID: 162089737
• PubChem CID: 18947277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2685572
• LogD (pH = 7.4): -0.3080866
• Log P: 1.7166027
• Molar Refractivity: 59.4042 cm^3
• Polarizability: 24.210262 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.691

Product Information

• Purity: 95+%
• Salt Data: HCl