3-(3-ethylphenoxy)piperidine hydrochloride

• ChemBase ID: 20877
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CC(Oc2cccc(c2)CC)CCC1.Cl
• Canonical SMILES: CCc1cccc(c1)OC1CCCNC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-2-11-5-3-6-12(9-11)15-13-7-4-8-14-10-13;/h3,5-6,9,13-14H,2,4,7-8,10H2,1H3;1H
• InChIKey: KYDOXHQMQIIGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(3-ethylphenoxy)piperidine hydrochloride
• Synonyms: 3-(3-Ethylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD11506391
• PubChem SID: 160984184
• PubChem CID: 46735662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29386622
• LogD (pH = 7.4): 0.8233814
• Log P: 2.8747258
• Molar Refractivity: 62.099 cm^3
• Polarizability: 24.636559 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false