3-[(3-phenylpropoxy)methyl]pyrrolidine

• ChemBase ID: 21165
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CC(COCCCc2ccccc2)CC1
• Canonical SMILES: C(CCc1ccccc1)OCC1CNCC1
• InChI: InChI=1S/C14H21NO/c1-2-5-13(6-3-1)7-4-10-16-12-14-8-9-15-11-14/h1-3,5-6,14-15H,4,7-12H2
• InChIKey: ISNKCFQEGUYCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-phenylpropoxy)methyl]pyrrolidine
• IUPAC Traditional name: 3-[(3-phenylpropoxy)methyl]pyrrolidine
• Synonyms: 3-[(3-Phenylpropoxy)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD08688481
• PubChem SID: 160984472
• PubChem CID: 45075568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9568785
• LogD (pH = 7.4): -0.85026896
• Log P: 2.2835994
• Molar Refractivity: 67.2557 cm^3
• Polarizability: 26.50008 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