3-(pyrrolidin-1-ylmethyl)piperidine dihydrochloride

• ChemBase ID: 47922
• Molecular Formular: C10H22Cl2N2
• Molecular Mass: 241.20108
• Monoisotopic Mass: 240.11600407
• SMILES: N1(CC2CNCCC2)CCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C10H20N2.2ClH/c1-2-7-12(6-1)9-10-4-3-5-11-8-10;;/h10-11H,1-9H2;2*1H
• InChIKey: HMCXLLBUMNFWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)piperidine dihydrochloride
• Synonyms: 3-(1-Pyrrolidinylmethyl)piperidine dihydrochloride

Database IDs

• CAS Number: 514842-98-9
• MDL Number: MFCD13250091
• PubChem SID: 162052685
• PubChem CID: 53409168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.518945
• LogD (pH = 7.4): -3.5383081
• Log P: 0.7418826
• Molar Refractivity: 52.4047 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false