[(3,4-dimethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine hydrochloride

• ChemBase ID: 12649
• Molecular Formular: C17H21ClFNO2
• Molecular Mass: 325.8055432
• Monoisotopic Mass: 325.12448482
• SMILES: c1c(c(cc(c1)CNCCc1ccc(cc1)F)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCCc2ccc(cc2)F)ccc1OC.Cl
• InChI: InChI=1S/C17H20FNO2.ClH/c1-20-16-8-5-14(11-17(16)21-2)12-19-10-9-13-3-6-15(18)7-4-13;/h3-8,11,19H,9-10,12H2,1-2H3;1H
• InChIKey: NWZAFRMJYXYCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][2-(4-fluorophenyl)ethyl]amine hydrochloride
• Synonyms: (3,4-Dimethoxy-benzyl)-[2-(4-fluoro-phenyl)-ethyl]-amine hydrochloride

Database IDs

• MDL Number: MFCD06800583
• PubChem SID: 160975956
• PubChem CID: 45074804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18640469
• LogD (pH = 7.4): 1.2068661
• Log P: 3.3720884
• Molar Refractivity: 81.8164 cm^3
• Polarizability: 31.577192 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