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

• ChemBase ID: 48176
• Molecular Formular: C12H26Cl2N2O
• Molecular Mass: 285.25364
• Monoisotopic Mass: 284.14221882
• SMILES: N1CC(CN(CC2CCOCC2)C)CC1.Cl.Cl
• Canonical SMILES: CN(CC1CNCC1)CC1CCOCC1.Cl.Cl
• InChI: InChI=1S/C12H24N2O.2ClH/c1-14(10-12-2-5-13-8-12)9-11-3-6-15-7-4-11;;/h11-13H,2-10H2,1H3;2*1H
• InChIKey: RIVISRXBJRXKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561716
• PubChem SID: 162052939
• PubChem CID: 53410891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.0941305
• LogD (pH = 7.4): -4.405592
• Log P: 0.31330332
• Molar Refractivity: 63.5562 cm^3
• Polarizability: 25.1236 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