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

• ChemBase ID: 272149
• Molecular Formular: C15H19Cl2FN2
• Molecular Mass: 317.2291632
• Monoisotopic Mass: 316.0909322
• SMILES: C(c1cnccc1)(c1ccc(cc1)F)NCCC.Cl.Cl
• Canonical SMILES: CCCNC(c1cccnc1)c1ccc(cc1)F.Cl.Cl
• InChI: InChI=1S/C15H17FN2.2ClH/c1-2-9-18-15(13-4-3-10-17-11-13)12-5-7-14(16)8-6-12;;/h3-8,10-11,15,18H,2,9H2,1H3;2*1H
• InChIKey: IMNDJJIITFGEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089512
• PubChem SID: 164328059
• PubChem CID: 50988332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1903341
• LogD (pH = 7.4): 1.787961
• Log P: 3.1201947
• Molar Refractivity: 70.9209 cm^3
• Polarizability: 27.55938 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%