benzyl(ethyl)(pyrrolidin-3-ylmethyl)amine dihydrochloride

• ChemBase ID: 48175
• Molecular Formular: C14H24Cl2N2
• Molecular Mass: 291.25976
• Monoisotopic Mass: 290.13165414
• SMILES: N1CC(CN(Cc2ccccc2)CC)CC1.Cl.Cl
• Canonical SMILES: CCN(Cc1ccccc1)CC1CNCC1.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/c1-2-16(12-14-8-9-15-10-14)11-13-6-4-3-5-7-13;;/h3-7,14-15H,2,8-12H2,1H3;2*1H
• InChIKey: ZGEOVIBTRUSOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(ethyl)(pyrrolidin-3-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: benzyl(ethyl)(pyrrolidin-3-ylmethyl)amine dihydrochloride
• Synonyms: N-Benzyl-N-(3-pyrrolidinylmethyl)-1-ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD13561715
• PubChem SID: 162052938
• PubChem CID: 56831739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0427923
• LogD (pH = 7.4): -2.2026412
• Log P: 1.9727975
• Molar Refractivity: 69.6239 cm^3
• Polarizability: 27.44732 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false