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

• ChemBase ID: 15321
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(c(C(C)C)cccc1)OC1CCNCC1.Cl
• Canonical SMILES: CC(c1ccccc1OC1CCNCC1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11(2)13-5-3-4-6-14(13)16-12-7-9-15-10-8-12;/h3-6,11-12,15H,7-10H2,1-2H3;1H
• InChIKey: WMOAKELJPYGMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09064907
• PubChem SID: 160978628
• PubChem CID: 17196727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5030568
• LogD (pH = 7.4): 0.3412619
• Log P: 2.704342
• Molar Refractivity: 66.8684 cm^3
• Polarizability: 26.482737 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