(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanamine

• ChemBase ID: 249755
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c12c(cc(c(c2)CN)OCC)CC(O1)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1CN)C
• InChI: InChI=1S/C12H17NO2/c1-3-14-11-5-9-4-8(2)15-12(9)6-10(11)7-13/h5-6,8H,3-4,7,13H2,1-2H3
• InChIKey: GFCXVYPLOCEWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanamine
• IUPAC Traditional name: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methanamine
• Synonyms: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamine

Database IDs

• MDL Number: MFCD07323640
• PubChem SID: 164305665
• PubChem CID: 4962655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2814615
• LogD (pH = 7.4): 0.094881885
• Log P: 1.5969433
• Molar Refractivity: 59.9348 cm^3
• Polarizability: 23.442072 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%