N-benzyl-N-methylpiperidin-4-amine dihydrochloride

• ChemBase ID: 48025
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: N(Cc1ccccc1)(C1CCNCC1)C.Cl.Cl
• Canonical SMILES: CN(C1CCNCC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-15(13-7-9-14-10-8-13)11-12-5-3-2-4-6-12;;/h2-6,13-14H,7-11H2,1H3;2*1H
• InChIKey: FQGQMDKPJAFYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methylpiperidin-4-amine dihydrochloride
• IUPAC Traditional name: N-benzyl-N-methylpiperidin-4-amine dihydrochloride
• Synonyms: N-Benzyl-N-methyl-4-piperidinamine dihydrochloride

Database IDs

• CAS Number: 76167-62-9
• MDL Number: MFCD06799870
• PubChem SID: 162052788
• PubChem CID: 17815200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0714836
• LogD (pH = 7.4): -1.8554102
• Log P: 1.5584008
• Molar Refractivity: 64.7571 cm^3
• Polarizability: 25.600323 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false