1-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)ethan-1-amine

• ChemBase ID: 284458
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(c(c2c(o1)c(cc(c2)C)OC)C)C(N)C
• Canonical SMILES: COc1cc(C)cc2c1oc(c2C)C(N)C
• InChI: InChI=1S/C13H17NO2/c1-7-5-10-8(2)12(9(3)14)16-13(10)11(6-7)15-4/h5-6,9H,14H2,1-4H3
• InChIKey: NRWJAVNWMGAIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)ethanamine
• Synonyms: 1-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD11207657
• PubChem SID: 180669989
• PubChem CID: 43155121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16842999
• LogD (pH = 7.4): 1.4701573
• Log P: 2.4638853
• Molar Refractivity: 64.2144 cm^3
• Polarizability: 25.98234 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%