3-[2-(benzyloxy)ethyl]pyrrolidine

• ChemBase ID: 50180
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CC(CCOCc2ccccc2)CC1
• Canonical SMILES: C(CC1CNCC1)OCc1ccccc1
• InChI: InChI=1S/C13H19NO/c1-2-4-13(5-3-1)11-15-9-7-12-6-8-14-10-12/h1-5,12,14H,6-11H2
• InChIKey: GACFOICNHWFXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(benzyloxy)ethyl]pyrrolidine
• IUPAC Traditional name: 3-[2-(benzyloxy)ethyl]pyrrolidine
• Synonyms: 3-[2-(Benzyloxy)ethyl]pyrrolidine

Database IDs

• MDL Number: MFCD13562898
• PubChem SID: 162054943
• PubChem CID: 53409517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2877449
• LogD (pH = 7.4): -1.2227297
• Log P: 1.9533815
• Molar Refractivity: 62.5995 cm^3
• Polarizability: 24.728235 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false