{[2-(benzyloxy)-3-bromophenyl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 286086
• Molecular Formular: C15H17BrClNO
• Molecular Mass: 342.65858
• Monoisotopic Mass: 341.01820385
• SMILES: c1(OCc2ccccc2)c(CNC)cccc1Br.Cl
• Canonical SMILES: CNCc1cccc(c1OCc1ccccc1)Br.Cl
• InChI: InChI=1S/C15H16BrNO.ClH/c1-17-10-13-8-5-9-14(16)15(13)18-11-12-6-3-2-4-7-12;/h2-9,17H,10-11H2,1H3;1H
• InChIKey: YLHDZLUKWFPSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(benzyloxy)-3-bromophenyl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[2-(benzyloxy)-3-bromophenyl]methyl}(methyl)amine hydrochloride
• Synonyms: {[2-(benzyloxy)-3-bromophenyl]methyl}(methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD21602706
• PubChem SID: 180671617
• PubChem CID: 73994803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84508735
• LogD (pH = 7.4): 2.3400664
• Log P: 3.867149
• Molar Refractivity: 78.0046 cm^3
• Polarizability: 30.32176 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.97

Product Information

• Purity: 95%