4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47269
• Molecular Formular: C19H32ClNO
• Molecular Mass: 325.91648
• Monoisotopic Mass: 325.21724233
• SMILES: C(c1ccc(OC2CCNCC2)cc1)(CC(C)(C)C)(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)OC1CCNCC1)(CC(C)(C)C)C.Cl
• InChI: InChI=1S/C19H31NO.ClH/c1-18(2,3)14-19(4,5)15-6-8-16(9-7-15)21-17-10-12-20-13-11-17;/h6-9,17,20H,10-14H2,1-5H3;1H
• InChIKey: BHYBWQBDGQUDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]piperidine hydrochloride
• IUPAC Traditional name: 4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]piperidine hydrochloride
• Synonyms: 4-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561143
• PubChem SID: 162052032
• PubChem CID: 56831128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2731938
• LogD (pH = 7.4): 2.1175125
• Log P: 4.4805927
• Molar Refractivity: 89.5692 cm^3
• Polarizability: 35.711834 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