3-(pyrrolidin-1-ylmethyl)pyrrolidine dihydrochloride

• ChemBase ID: 48149
• Molecular Formular: C9H20Cl2N2
• Molecular Mass: 227.1745
• Monoisotopic Mass: 226.10035401
• SMILES: N1(CC2CNCC2)CCCC1.Cl.Cl
• Canonical SMILES: C1NCC(C1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2.2ClH/c1-2-6-11(5-1)8-9-3-4-10-7-9;;/h9-10H,1-8H2;2*1H
• InChIKey: OGVIZVCBDAZJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561689
• PubChem SID: 162052912
• PubChem CID: 56831707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.116623
• LogD (pH = 7.4): -4.4306054
• Log P: 0.29731393
• Molar Refractivity: 47.8037 cm^3
• Polarizability: 18.918522 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