diethyl(pyrrolidin-3-ylmethyl)amine dihydrochloride

• ChemBase ID: 48150
• Molecular Formular: C9H22Cl2N2
• Molecular Mass: 229.19038
• Monoisotopic Mass: 228.11600407
• SMILES: N1CC(CN(CC)CC)CC1.Cl.Cl
• Canonical SMILES: CCN(CC1CNCC1)CC.Cl.Cl
• InChI: InChI=1S/C9H20N2.2ClH/c1-3-11(4-2)8-9-5-6-10-7-9;;/h9-10H,3-8H2,1-2H3;2*1H
• InChIKey: UKFZFPRTBBYEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(pyrrolidin-3-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: diethyl(pyrrolidin-3-ylmethyl)amine dihydrochloride
• Synonyms: N-Ethyl-N-(3-pyrrolidinylmethyl)-1-ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD13561690
• PubChem SID: 162052913
• PubChem CID: 56831708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.582317
• LogD (pH = 7.4): -3.7791123
• Log P: 0.6051324
• Molar Refractivity: 49.7599 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false