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

• ChemBase ID: 263500
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c12c(cc(c(c2)CN)OCC)CC(O1)C.Cl
• Canonical SMILES: CCOc1cc2CC(Oc2cc1CN)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/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;1H
• InChIKey: VATIERGTSCKISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196097
• PubChem SID: 164319410
• PubChem CID: 45792351

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: 178 - 180°C
• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%