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

• ChemBase ID: 24087
• Molecular Formular: C17H20FNO2
• Molecular Mass: 289.3446032
• Monoisotopic Mass: 289.14780711
• SMILES: c1(c(cc(cc1)CCNCc1ccc(cc1)F)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C17H20FNO2/c1-20-16-8-5-13(11-17(16)21-2)9-10-19-12-14-3-6-15(18)7-4-14/h3-8,11,19H,9-10,12H2,1-2H3
• InChIKey: VFVBZCVQNMHHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 353779-44-9
• MDL Number: MFCD01135595
• PubChem SID: 160987394
• PubChem CID: 2063790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18260397
• LogD (pH = 7.4): 1.1775657
• Log P: 3.3720884
• Molar Refractivity: 81.8164 cm^3
• Polarizability: 31.577059 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