[(2-butyl-1-benzofuran-3-yl)methyl](methyl)amine hydrochloride

• ChemBase ID: 249389
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: c1(c(oc2c1cccc2)CCCC)CNC.Cl
• Canonical SMILES: CCCCc1oc2c(c1CNC)cccc2.Cl
• InChI: InChI=1S/C14H19NO.ClH/c1-3-4-8-14-12(10-15-2)11-7-5-6-9-13(11)16-14;/h5-7,9,15H,3-4,8,10H2,1-2H3;1H
• InChIKey: PJGUYTBLUQVRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butyl-1-benzofuran-3-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(2-butyl-1-benzofuran-3-yl)methyl](methyl)amine hydrochloride
• Synonyms: N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methylamine hydrochloride

Database IDs

• MDL Number: MFCD06671219
• PubChem SID: 164305299
• PubChem CID: 16248212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13717505
• LogD (pH = 7.4): 1.2729329
• Log P: 3.301939
• Molar Refractivity: 67.0228 cm^3
• Polarizability: 27.275757 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.106

Product Information

• Purity: 95%
• Salt Data: HCl