2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46269
• Molecular Formular: C18H30ClNO
• Molecular Mass: 311.8899
• Monoisotopic Mass: 311.20159227
• SMILES: c1(C(C)(C)C)c(ccc(c1)C)OCCC1NCCCC1.Cl
• Canonical SMILES: Cc1ccc(c(c1)C(C)(C)C)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C18H29NO.ClH/c1-14-8-9-17(16(13-14)18(2,3)4)20-12-10-15-7-5-6-11-19-15;/h8-9,13,15,19H,5-7,10-12H2,1-4H3;1H
• InChIKey: FATYTNIPCONJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 2-{2-[2-(tert-Butyl)-4-methylphenoxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560156
• PubChem SID: 162051032
• PubChem CID: 53408947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.254207
• LogD (pH = 7.4): 1.8471096
• Log P: 4.4797416
• Molar Refractivity: 85.6303 cm^3
• Polarizability: 33.786568 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