4-(3-ethylphenoxy)piperidine hydrochloride

• ChemBase ID: 20966
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CCC(Oc2cccc(c2)CC)CC1.Cl
• Canonical SMILES: CCc1cccc(c1)OC1CCNCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-2-11-4-3-5-13(10-11)15-12-6-8-14-9-7-12;/h3-5,10,12,14H,2,6-9H2,1H3;1H
• InChIKey: DAYCXJYWXNGBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethylphenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(3-ethylphenoxy)piperidine hydrochloride
• Synonyms: 3-Ethylphenyl 4-piperidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD11100499
• PubChem SID: 160984273
• PubChem CID: 46735688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7900759
• LogD (pH = 7.4): 0.054242678
• Log P: 2.4173229
• Molar Refractivity: 62.3198 cm^3
• Polarizability: 24.636618 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