2-[methyl(piperidin-4-ylmethyl)amino]ethan-1-ol dihydrochloride

• ChemBase ID: 47953
• Molecular Formular: C9H22Cl2N2O
• Molecular Mass: 245.18978
• Monoisotopic Mass: 244.11091869
• SMILES: N1CCC(CN(CCO)C)CC1.Cl.Cl
• Canonical SMILES: OCCN(CC1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C9H20N2O.2ClH/c1-11(6-7-12)8-9-2-4-10-5-3-9;;/h9-10,12H,2-8H2,1H3;2*1H
• InChIKey: PRKNUGFXGFBHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(piperidin-4-ylmethyl)amino]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[methyl(piperidin-4-ylmethyl)amino]ethanol dihydrochloride
• Synonyms: 2-[Methyl(4-piperidinylmethyl)amino]-1-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD13561512
• PubChem SID: 162052716
• PubChem CID: 56831554

CALCULATED PROPERTIES

• Acid pKa: 15.593838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.0533953
• LogD (pH = 7.4): -5.4691763
• Log P: -0.39557362
• Molar Refractivity: 51.2548 cm^3
• Polarizability: 20.25109 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false