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

• ChemBase ID: 261491
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1(oc2c(c1C)cccc2)C(N)C
• Canonical SMILES: CC(c1oc2c(c1C)cccc2)N
• InChI: InChI=1S/C11H13NO/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12/h3-6,8H,12H2,1-2H3
• InChIKey: RPFUXVGRERMSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041841
• PubChem SID: 164317401
• PubChem CID: 16768275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48192325
• LogD (pH = 7.4): 1.1746612
• Log P: 2.1081352
• Molar Refractivity: 52.71 cm^3
• Polarizability: 21.735374 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%