[1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropyl](methyl)amine hydrochloride

• ChemBase ID: 247408
• Molecular Formular: C14H19BrClNO
• Molecular Mass: 332.66376
• Monoisotopic Mass: 331.03385391
• SMILES: c1(oc2c(c1)cc(cc2C)Br)C(NC)C(C)C.Cl
• Canonical SMILES: CNC(c1cc2c(o1)c(C)cc(c2)Br)C(C)C.Cl
• InChI: InChI=1S/C14H18BrNO.ClH/c1-8(2)13(16-4)12-7-10-6-11(15)5-9(3)14(10)17-12;/h5-8,13,16H,1-4H3;1H
• InChIKey: OXQSPKCCAPLUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropyl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropyl](methyl)amine hydrochloride
• Synonyms: [1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropyl](methyl)amine hydrochloride

Database IDs

• PubChem SID: 164303318
• PubChem CID: 71758214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0802698
• LogD (pH = 7.4): 2.3891737
• Log P: 4.1969633
• Molar Refractivity: 74.103 cm^3
• Polarizability: 29.862812 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 4.669

Product Information

• Purity: 95%