3-[(3-phenylpropoxy)methyl]piperidine

• ChemBase ID: 20652
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: N1CC(COCCCc2ccccc2)CCC1
• Canonical SMILES: C(CCc1ccccc1)OCC1CCCNC1
• InChI: InChI=1S/C15H23NO/c1-2-6-14(7-3-1)9-5-11-17-13-15-8-4-10-16-12-15/h1-3,6-7,15-16H,4-5,8-13H2
• InChIKey: CASGNHPJVUDFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06248681
• PubChem SID: 160983959
• PubChem CID: 17178041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5010641
• LogD (pH = 7.4): 0.0138763115
• Log P: 2.728168
• Molar Refractivity: 71.8567 cm^3
• Polarizability: 28.346283 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