3-[3-(benzyloxy)propyl]pyrrolidine

• ChemBase ID: 50179
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CC(CCCOCc2ccccc2)CC1
• Canonical SMILES: C(OCc1ccccc1)CCC1CNCC1
• InChI: InChI=1S/C14H21NO/c1-2-5-14(6-3-1)12-16-10-4-7-13-8-9-15-11-13/h1-3,5-6,13,15H,4,7-12H2
• InChIKey: AMZLYBFWCINLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562897
• PubChem SID: 162054942
• PubChem CID: 53409548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84318334
• LogD (pH = 7.4): -0.77865046
• Log P: 2.3979502
• Molar Refractivity: 67.2005 cm^3
• Polarizability: 26.574434 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false