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

• ChemBase ID: 48032
• Molecular Formular: C12H26Cl2N2O
• Molecular Mass: 285.25364
• Monoisotopic Mass: 284.14221882
• SMILES: N(CC1CCOCC1)(C1CCNCC1)C.Cl.Cl
• Canonical SMILES: CN(C1CCNCC1)CC1CCOCC1.Cl.Cl
• InChI: InChI=1S/C12H24N2O.2ClH/c1-14(12-2-6-13-7-3-12)10-11-4-8-15-9-5-11;;/h11-13H,2-10H2,1H3;2*1H
• InChIKey: YOPAZGZCVDINDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561577
• PubChem SID: 162052795
• PubChem CID: 53410903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.740566
• LogD (pH = 7.4): -3.7669094
• Log P: 0.2557145
• Molar Refractivity: 63.438 cm^3
• Polarizability: 25.1236 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false