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

• ChemBase ID: 48099
• Molecular Formular: C11H26Cl2N2O
• Molecular Mass: 273.24294
• Monoisotopic Mass: 272.14221882
• SMILES: N1CC(CCN(CCO)CC)CCC1.Cl.Cl
• Canonical SMILES: OCCN(CCC1CCCNC1)CC.Cl.Cl
• InChI: InChI=1S/C11H24N2O.2ClH/c1-2-13(8-9-14)7-5-11-4-3-6-12-10-11;;/h11-12,14H,2-10H2,1H3;2*1H
• InChIKey: OPUCFGZCXQHQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561641
• PubChem SID: 162052862
• PubChem CID: 56831660

CALCULATED PROPERTIES

• Polarizability: 23.939003 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.593294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.2581363
• LogD (pH = 7.4): -4.772889
• Log P: 0.40580302
• Molar Refractivity: 60.6044 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false