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

• ChemBase ID: 250496
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(c(oc2c1cccc2)CC)CNC.Cl
• Canonical SMILES: CNCc1c(CC)oc2c1cccc2.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-3-11-10(8-13-2)9-6-4-5-7-12(9)14-11;/h4-7,13H,3,8H2,1-2H3;1H
• InChIKey: JNJBHNFHDHIXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91639-76-8
• MDL Number: MFCD07348736
• PubChem SID: 164306406
• PubChem CID: 16256628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7521536
• LogD (pH = 7.4): 0.3827019
• Log P: 2.4128017
• Molar Refractivity: 57.8208 cm^3
• Polarizability: 23.58176 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.048

Product Information

• Purity: 95%
• Salt Data: HCl