({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amine dihydrochloride

• ChemBase ID: 15818
• Molecular Formular: C15H25Cl3N2
• Molecular Mass: 339.7314
• Monoisotopic Mass: 338.10833185
• SMILES: C1(CCN(CC1)CCc1ccc(cc1)Cl)CNC.Cl.Cl
• Canonical SMILES: CNCC1CCN(CC1)CCc1ccc(cc1)Cl.Cl.Cl
• InChI: InChI=1S/C15H23ClN2.2ClH/c1-17-12-14-7-10-18(11-8-14)9-6-13-2-4-15(16)5-3-13;;/h2-5,14,17H,6-12H2,1H3;2*1H
• InChIKey: ZMQDPMLCTMOYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amine dihydrochloride
• IUPAC Traditional name: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amine dihydrochloride
• Synonyms: ({1-[2-(4-Chlorophenyl)ethyl]piperidin-4-yl}-methyl)methylamine dihydrochloride

Database IDs

• MDL Number: MFCD06800441
• PubChem SID: 160979125
• PubChem CID: 45075069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6725667
• LogD (pH = 7.4): -2.0045967
• Log P: 2.9117074
• Molar Refractivity: 79.1349 cm^3
• Polarizability: 31.018587 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false