[(2,3-dimethoxyphenyl)methyl][2-(2-fluorophenyl)ethyl]amine hydrochloride

• ChemBase ID: 11382
• Molecular Formular: C17H21ClFNO2
• Molecular Mass: 325.8055432
• Monoisotopic Mass: 325.12448482
• SMILES: c1(c(CNCCc2c(F)cccc2)cccc1OC)OC.Cl
• Canonical SMILES: COc1c(CNCCc2ccccc2F)cccc1OC.Cl
• InChI: InChI=1S/C17H20FNO2.ClH/c1-20-16-9-5-7-14(17(16)21-2)12-19-11-10-13-6-3-4-8-15(13)18;/h3-9,19H,10-12H2,1-2H3;1H
• InChIKey: YYPDUWWPWYDSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl][2-(2-fluorophenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl][2-(2-fluorophenyl)ethyl]amine hydrochloride
• Synonyms: (2,3-Dimethoxy-benzyl)-[2-(2-fluoro-phenyl)-ethyl] -amine hydrochloride

Database IDs

• CAS Number: 1158288-45-9
• MDL Number: MFCD06800582
• PubChem SID: 160974689
• PubChem CID: 17293261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33955804
• LogD (pH = 7.4): 1.8194325
• Log P: 3.3720884
• Molar Refractivity: 81.8164 cm^3
• Polarizability: 31.57918 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false