[(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride

• ChemBase ID: 271162
• Molecular Formular: C16H21Cl2FN2
• Molecular Mass: 331.2557432
• Monoisotopic Mass: 330.10658226
• SMILES: c1(cc(c(cc1)F)C)C(c1cnccc1)NCCC.Cl.Cl
• Canonical SMILES: CCCNC(c1ccc(c(c1)C)F)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C16H19FN2.2ClH/c1-3-8-19-16(14-5-4-9-18-11-14)13-6-7-15(17)12(2)10-13;;/h4-7,9-11,16,19H,3,8H2,1-2H3;2*1H
• InChIKey: BJMOMZABFHRAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride
• IUPAC Traditional name: [(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride
• Synonyms: [(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl](propyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD17977092
• PubChem SID: 164327072
• PubChem CID: 50988333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68423873
• LogD (pH = 7.4): 2.264758
• Log P: 3.633616
• Molar Refractivity: 75.9621 cm^3
• Polarizability: 29.326616 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%