2-{methyl[2-(piperidin-3-yl)ethyl]amino}ethan-1-ol dihydrochloride

• ChemBase ID: 48094
• Molecular Formular: C10H24Cl2N2O
• Molecular Mass: 259.21636
• Monoisotopic Mass: 258.12656876
• SMILES: N1CC(CCN(CCO)C)CCC1.Cl.Cl
• Canonical SMILES: OCCN(CCC1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C10H22N2O.2ClH/c1-12(7-8-13)6-4-10-3-2-5-11-9-10;;/h10-11,13H,2-9H2,1H3;2*1H
• InChIKey: QGJOPIWKYCKUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2-(piperidin-3-yl)ethyl]amino}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{methyl[2-(piperidin-3-yl)ethyl]amino}ethanol dihydrochloride
• Synonyms: 2-{Methyl[2-(3-piperidinyl)ethyl]amino}-1-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD13561636
• PubChem SID: 162052857
• PubChem CID: 56831652

CALCULATED PROPERTIES

• Acid pKa: 15.5938425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.55921
• LogD (pH = 7.4): -4.8664412
• Log P: 0.048995055
• Molar Refractivity: 55.8558 cm^3
• Polarizability: 22.094809 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false