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

• ChemBase ID: 279180
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1(c(c2c(o1)c(cc(c2)C)OC)C)C(N)C.Cl
• Canonical SMILES: COc1cc(C)cc2c1oc(c2C)C(N)C.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-7-5-10-8(2)12(9(3)14)16-13(10)11(6-7)15-4;/h5-6,9H,14H2,1-4H3;1H
• InChIKey: PKXWJRTWXAGSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233614
• PubChem SID: 164335090
• PubChem CID: 54595179

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: 224 - 226°C
• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%