benzyl[(1-ethylpyrrolidin-2-yl)methyl]amine

• ChemBase ID: 14912
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: C1(N(CCC1)CC)CNCc1ccccc1
• Canonical SMILES: CCN1CCCC1CNCc1ccccc1
• InChI: InChI=1S/C14H22N2/c1-2-16-10-6-9-14(16)12-15-11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3
• InChIKey: JMWQMSVWBMUOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(1-ethylpyrrolidin-2-yl)methyl]amine
• IUPAC Traditional name: benzyl[(1-ethylpyrrolidin-2-yl)methyl]amine
• Synonyms: Benzyl-(1-ethyl-pyrrolidin-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD05238085
• PubChem SID: 160978219
• PubChem CID: 3157145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4037683
• LogD (pH = 7.4): -0.05216837
• Log P: 2.3726118
• Molar Refractivity: 69.2849 cm^3
• Polarizability: 27.447355 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