({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine dihydrochloride

• ChemBase ID: 15836
• Molecular Formular: C16H27Cl2FN2O
• Molecular Mass: 353.3027832
• Monoisotopic Mass: 352.14844707
• SMILES: C1(CCN(CC1)Cc1c(cccc1)F)CNCCOC.Cl.Cl
• Canonical SMILES: COCCNCC1CCN(CC1)Cc1ccccc1F.Cl.Cl
• InChI: InChI=1S/C16H25FN2O.2ClH/c1-20-11-8-18-12-14-6-9-19(10-7-14)13-15-4-2-3-5-16(15)17;;/h2-5,14,18H,6-13H2,1H3;2*1H
• InChIKey: NYKHJNMDXIOHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine dihydrochloride
• IUPAC Traditional name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine dihydrochloride
• Synonyms: N-{[1-(2-Fluorobenzyl)piperidin-4-yl]methyl}-2-methoxyethanamine dihydrochloride

Database IDs

• MDL Number: MFCD06800734
• PubChem SID: 160979143
• PubChem CID: 45075081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8784292
• LogD (pH = 7.4): -1.4695442
• Log P: 2.114728
• Molar Refractivity: 80.835 cm^3
• Polarizability: 31.404844 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false