methyl(oxan-4-ylmethyl)[2-(piperidin-4-yl)ethyl]amine dihydrochloride

• ChemBase ID: 48147
• Molecular Formular: C14H30Cl2N2O
• Molecular Mass: 313.3068
• Monoisotopic Mass: 312.17351895
• SMILES: N1CCC(CCN(CC2CCOCC2)C)CC1.Cl.Cl
• Canonical SMILES: CN(CC1CCOCC1)CCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H28N2O.2ClH/c1-16(12-14-5-10-17-11-6-14)9-4-13-2-7-15-8-3-13;;/h13-15H,2-12H2,1H3;2*1H
• InChIKey: XIRXYRSRELRUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(oxan-4-ylmethyl)[2-(piperidin-4-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: methyl(oxan-4-ylmethyl)[2-(piperidin-4-yl)ethyl]amine dihydrochloride
• Synonyms: N-Methyl-2-(4-piperidinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1-ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD13561687
• PubChem SID: 162052910
• PubChem CID: 53410885

CALCULATED PROPERTIES

• Molar Refractivity: 72.934 cm^3
• Polarizability: 28.812555 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.6383805
• LogD (pH = 7.4): -4.6938624
• Log P: 1.0829302

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false