2-{ethyl[2-(piperidin-4-yl)ethyl]amino}ethan-1-ol dihydrochloride

• ChemBase ID: 48127
• Molecular Formular: C11H26Cl2N2O
• Molecular Mass: 273.24294
• Monoisotopic Mass: 272.14221882
• SMILES: N1CCC(CCN(CCO)CC)CC1.Cl.Cl
• Canonical SMILES: OCCN(CCC1CCNCC1)CC.Cl.Cl
• InChI: InChI=1S/C11H24N2O.2ClH/c1-2-13(9-10-14)8-5-11-3-6-12-7-4-11;;/h11-12,14H,2-10H2,1H3;2*1H
• InChIKey: RWJCWLBYMPERCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{ethyl[2-(piperidin-4-yl)ethyl]amino}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{ethyl[2-(piperidin-4-yl)ethyl]amino}ethanol dihydrochloride
• Synonyms: 2-{Ethyl[2-(4-piperidinyl)ethyl]amino}-1-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD13561667
• PubChem SID: 162052890
• PubChem CID: 56831692

CALCULATED PROPERTIES

• Acid pKa: 15.593293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.3350167
• LogD (pH = 7.4): -4.7768655
• Log P: 0.32784927
• Molar Refractivity: 60.6814 cm^3
• Polarizability: 23.939003 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false