4-(2-phenoxyethyl)piperidine hydrochloride

• ChemBase ID: 21153
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CCC(CCOc2ccccc2)CC1.Cl
• Canonical SMILES: N1CCC(CC1)CCOc1ccccc1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-2-4-13(5-3-1)15-11-8-12-6-9-14-10-7-12;/h1-5,12,14H,6-11H2;1H
• InChIKey: CJTIVLBJBFTOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-phenoxyethyl)piperidine hydrochloride
• Synonyms: 4-(2-Phenoxyethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD09879252
• PubChem SID: 160984460
• PubChem CID: 45075566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9450373
• LogD (pH = 7.4): -0.48864734
• Log P: 2.2865484
• Molar Refractivity: 62.1736 cm^3
• Polarizability: 24.717371 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false