3-[2-methyl-5-(propan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 47207
• Molecular Formular: C16H26ClNO
• Molecular Mass: 283.83674
• Monoisotopic Mass: 283.17029214
• SMILES: c1(cc(ccc1C)C(C)C)OCC1CNCCC1.Cl
• Canonical SMILES: Cc1ccc(cc1OCC1CCCNC1)C(C)C.Cl
• InChI: InChI=1S/C16H25NO.ClH/c1-12(2)15-7-6-13(3)16(9-15)18-11-14-5-4-8-17-10-14;/h6-7,9,12,14,17H,4-5,8,10-11H2,1-3H3;1H
• InChIKey: XDLHMUWUOWGXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methyl-5-(propan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-(5-isopropyl-2-methylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(5-Isopropyl-2-methylphenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561084
• PubChem SID: 162051970
• PubChem CID: 56831071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49803355
• LogD (pH = 7.4): 1.1556208
• Log P: 3.7199209
• Molar Refractivity: 76.6288 cm^3
• Polarizability: 30.095022 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false