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

• ChemBase ID: 46499
• Molecular Formular: C16H26ClNO
• Molecular Mass: 283.83674
• Monoisotopic Mass: 283.17029214
• SMILES: c1(c(OCCC2CCNCC2)cccc1)C(C)C.Cl
• Canonical SMILES: CC(c1ccccc1OCCC1CCNCC1)C.Cl
• InChI: InChI=1S/C16H25NO.ClH/c1-13(2)15-5-3-4-6-16(15)18-12-9-14-7-10-17-11-8-14;/h3-6,13-14,17H,7-12H2,1-2H3;1H
• InChIKey: IONWJTGKKAIUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560386
• PubChem SID: 162051262
• PubChem CID: 56830135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29997182
• LogD (pH = 7.4): 0.7563618
• Log P: 3.5315576
• Molar Refractivity: 76.3644 cm^3
• Polarizability: 30.175375 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false