3-[2-(propan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47192
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(c(C(C)C)cccc1)OC1CNCCC1.Cl
• Canonical SMILES: CC(c1ccccc1OC1CCCNC1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11(2)13-7-3-4-8-14(13)16-12-6-5-9-15-10-12;/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3;1H
• InChIKey: MMGLGSBYXMRVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(propan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-(2-isopropylphenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Isopropylphenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561070
• PubChem SID: 162051955
• PubChem CID: 53409232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.007616384
• LogD (pH = 7.4): 1.1057913
• Log P: 3.1617448
• Molar Refractivity: 66.6476 cm^3
• Polarizability: 26.482681 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