2-{2-[2-methyl-5-(propan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46525
• Molecular Formular: C17H28ClNO
• Molecular Mass: 297.86332
• Monoisotopic Mass: 297.1859422
• SMILES: c1c(ccc(c1OCCC1NCCCC1)C)C(C)C.Cl
• Canonical SMILES: Cc1ccc(cc1OCCC1CCCCN1)C(C)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-13(2)15-8-7-14(3)17(12-15)19-11-9-16-6-4-5-10-18-16;/h7-8,12-13,16,18H,4-6,9-11H2,1-3H3;1H
• InChIKey: ROXYOFVOSFQZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-methyl-5-(propan-2-yl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(5-isopropyl-2-methylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-[2-(5-Isopropyl-2-methylphenoxy)ethyl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560412
• PubChem SID: 162051288
• PubChem CID: 53408891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9541599
• LogD (pH = 7.4): 1.5470625
• Log P: 4.1796947
• Molar Refractivity: 81.1552 cm^3
• Polarizability: 31.941307 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