4-[4-(propan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 20978
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: N1CCC(Oc2ccc(cc2)C(C)C)CC1.Cl
• Canonical SMILES: CC(c1ccc(cc1)OC1CCNCC1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11(2)12-3-5-13(6-4-12)16-14-7-9-15-10-8-14;/h3-6,11,14-15H,7-10H2,1-2H3;1H
• InChIKey: JBIIREVZAWDISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 4-(4-isopropylphenoxy)piperidine hydrochloride
• Synonyms: 4-(4-Isopropylphenoxy)piperidine hydrochloride; 4-[4-(propan-2-yl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD09879221
• PubChem SID: 160984285
• PubChem CID: 42948945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5030568
• LogD (pH = 7.4): 0.34126177
• Log P: 2.704342
• Molar Refractivity: 66.8684 cm^3
• Polarizability: 26.48115 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 3.1

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%