3-(azetidin-3-yl)-1-benzylpyrrolidine

• ChemBase ID: 277102
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: C(N1CCC(C1)C1CNC1)c1ccccc1
• Canonical SMILES: N1CC(C1)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H20N2/c1-2-4-12(5-3-1)10-16-7-6-13(11-16)14-8-15-9-14/h1-5,13-15H,6-11H2
• InChIKey: WMBIHXDBQAGHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidin-3-yl)-1-benzylpyrrolidine
• IUPAC Traditional name: 3-(azetidin-3-yl)-1-benzylpyrrolidine
• Synonyms: 3-azetidin-3-yl-1-benzylpyrrolidine

Database IDs

• MDL Number: MFCD19382348
• PubChem SID: 164333012
• PubChem CID: 54594491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.1291776
• LogD (pH = 7.4): -3.6099238
• Log P: 1.5074295
• Molar Refractivity: 67.6153 cm^3
• Polarizability: 26.70416 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%