1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylpropan-2-ol dihydrochloride

• ChemBase ID: 248877
• Molecular Formular: C11H26Cl2N2O
• Molecular Mass: 273.24294
• Monoisotopic Mass: 272.14221882
• SMILES: N1(CC(C(N)C)CCC1)CC(O)(C)C.Cl.Cl
• Canonical SMILES: CC(C1CCCN(C1)CC(O)(C)C)N.Cl.Cl
• InChI: InChI=1S/C11H24N2O.2ClH/c1-9(12)10-5-4-6-13(7-10)8-11(2,3)14;;/h9-10,14H,4-8,12H2,1-3H3;2*1H
• InChIKey: MHWVILDVOIFEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylpropan-2-ol dihydrochloride
• IUPAC Traditional name: 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylpropan-2-ol dihydrochloride
• Synonyms: 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylpropan-2-ol dihydrochloride

Database IDs

• PubChem SID: 164304787
• PubChem CID: 71758608

CALCULATED PROPERTIES

• Acid pKa: 15.022871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.9424877
• LogD (pH = 7.4): -4.1393933
• Log P: 0.32712945
• Molar Refractivity: 59.8572 cm^3
• Polarizability: 23.939003 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%