4-{2-[(2-methylprop-2-en-1-yl)oxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46415
• Molecular Formular: C11H22ClNO
• Molecular Mass: 219.75148
• Monoisotopic Mass: 219.13899201
• SMILES: N1CCC(CCOCC(=C)C)CC1.Cl
• Canonical SMILES: CC(=C)COCCC1CCNCC1.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-10(2)9-13-8-5-11-3-6-12-7-4-11;/h11-12H,1,3-9H2,2H3;1H
• InChIKey: SCIBHOWIXUDNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2-methylprop-2-en-1-yl)oxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 4-{2-[(2-methylprop-2-en-1-yl)oxy]ethyl}piperidine hydrochloride
• Synonyms: 4-{2-[(2-Methyl-2-propenyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560302
• PubChem SID: 162051178
• PubChem CID: 56829996

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6614513
• LogD (pH = 7.4): -1.2050616
• Log P: 1.5701344
• Molar Refractivity: 56.1096 cm^3
• Polarizability: 22.25255 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false