3-[(2-phenoxyethoxy)methyl]piperidine hydrochloride

• ChemBase ID: 47100
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: N1CC(COCCOc2ccccc2)CCC1.Cl
• Canonical SMILES: C1CCC(CN1)COCCOc1ccccc1.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-2-6-14(7-3-1)17-10-9-16-12-13-5-4-8-15-11-13;/h1-3,6-7,13,15H,4-5,8-12H2;1H
• InChIKey: CXHUWHHSTBGSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenoxyethoxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(2-phenoxyethoxy)methyl]piperidine hydrochloride
• Synonyms: 3-[(2-Phenoxyethoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560983
• PubChem SID: 162051863
• PubChem CID: 56830996

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3147174
• LogD (pH = 7.4): -0.7997766
• Log P: 1.9145147
• Molar Refractivity: 68.4403 cm^3
• Polarizability: 27.231232 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false