methyl(oxan-4-ylmethyl)(piperidin-3-ylmethyl)amine dihydrochloride

• ChemBase ID: 47949
• Molecular Formular: C13H28Cl2N2O
• Molecular Mass: 299.28022
• Monoisotopic Mass: 298.15786889
• SMILES: N1CC(CN(CC2CCOCC2)C)CCC1.Cl.Cl
• Canonical SMILES: CN(CC1CCOCC1)CC1CCCNC1.Cl.Cl
• InChI: InChI=1S/C13H26N2O.2ClH/c1-15(10-12-4-7-16-8-5-12)11-13-3-2-6-14-9-13;;/h12-14H,2-11H2,1H3;2*1H
• InChIKey: WEOULIXNGUUUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(oxan-4-ylmethyl)(piperidin-3-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: methyl(oxan-4-ylmethyl)(piperidin-3-ylmethyl)amine dihydrochloride
• Synonyms: N-Methyl(3-piperidinyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD13561509
• PubChem SID: 162052712
• PubChem CID: 53410873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.4707565
• LogD (pH = 7.4): -3.528011
• Log P: 0.757872
• Molar Refractivity: 68.1572 cm^3
• Polarizability: 26.967915 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false