N-benzyl-N-ethylpyrrolidin-3-amine dihydrochloride

• ChemBase ID: 48060
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: N(Cc1ccccc1)(C1CCNC1)CC.Cl.Cl
• Canonical SMILES: CCN(C1CNCC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-2-15(13-8-9-14-10-13)11-12-6-4-3-5-7-12;;/h3-7,13-14H,2,8-11H2,1H3;2*1H
• InChIKey: GKVGUAUOVWFIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethylpyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: N-benzyl-N-ethylpyrrolidin-3-amine dihydrochloride
• Synonyms: N-Benzyl-N-ethyl-3-pyrrolidinamine dihydrochloride

Database IDs

• MDL Number: MFCD13561605
• PubChem SID: 162052823
• PubChem CID: 53410836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.603949
• LogD (pH = 7.4): -1.2292652
• Log P: 1.855249
• Molar Refractivity: 64.6403 cm^3
• Polarizability: 25.60032 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