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

• ChemBase ID: 47985
• Molecular Formular: C9H22Cl2N2O
• Molecular Mass: 245.18978
• Monoisotopic Mass: 244.11091869
• SMILES: N1CC(N(CCO)CC)CCC1.Cl.Cl
• Canonical SMILES: OCCN(C1CCCNC1)CC.Cl.Cl
• InChI: InChI=1S/C9H20N2O.2ClH/c1-2-11(6-7-12)9-4-3-5-10-8-9;;/h9-10,12H,2-8H2,1H3;2*1H
• InChIKey: RRVKXYGDOWGVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561542
• PubChem SID: 162052748
• PubChem CID: 56831577

CALCULATED PROPERTIES

• Acid pKa: 15.59264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.733293
• LogD (pH = 7.4): -2.65587
• Log P: -0.04196347
• Molar Refractivity: 50.9646 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