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

• ChemBase ID: 48070
• Molecular Formular: C11H26Cl2N2O
• Molecular Mass: 273.24294
• Monoisotopic Mass: 272.14221882
• SMILES: N1C(CCN(CCO)CC)CCCC1.Cl.Cl
• Canonical SMILES: OCCN(CCC1CCCCN1)CC.Cl.Cl
• InChI: InChI=1S/C11H24N2O.2ClH/c1-2-13(9-10-14)8-6-11-5-3-4-7-12-11;;/h11-12,14H,2-10H2,1H3;2*1H
• InChIKey: SRBXWXFDISBZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561612
• PubChem SID: 162052833
• PubChem CID: 56831631

CALCULATED PROPERTIES

• Acid pKa: 15.593288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.2541394
• LogD (pH = 7.4): -3.1479435
• Log P: 0.46256495
• Molar Refractivity: 60.431 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