N,N-diethylpiperidin-3-amine dihydrochloride

• ChemBase ID: 47979
• Molecular Formular: C9H22Cl2N2
• Molecular Mass: 229.19038
• Monoisotopic Mass: 228.11600407
• SMILES: N1CC(N(CC)CC)CCC1.Cl.Cl
• Canonical SMILES: CCN(C1CCCNC1)CC.Cl.Cl
• InChI: InChI=1S/C9H20N2.2ClH/c1-3-11(4-2)9-6-5-7-10-8-9;;/h9-10H,3-8H2,1-2H3;2*1H
• InChIKey: DBBSMADIHVDOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylpiperidin-3-amine dihydrochloride
• IUPAC Traditional name: N,N-diethylpiperidin-3-amine dihydrochloride
• Synonyms: N,N-Diethyl-3-piperidinamine dihydrochloride

Database IDs

• MDL Number: MFCD13561536
• PubChem SID: 162052742
• PubChem CID: 53410670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8828185
• LogD (pH = 7.4): -1.6075584
• Log P: 1.0049465
• Molar Refractivity: 49.4209 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false