3-{[(3-methylbut-2-en-1-yl)oxy]methyl}piperidine hydrochloride

• ChemBase ID: 20649
• Molecular Formular: C11H22ClNO
• Molecular Mass: 219.75148
• Monoisotopic Mass: 219.13899201
• SMILES: N1CC(COCC=C(C)C)CCC1.Cl
• Canonical SMILES: CC(=CCOCC1CCCNC1)C.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-10(2)5-7-13-9-11-4-3-6-12-8-11;/h5,11-12H,3-4,6-9H2,1-2H3;1H
• InChIKey: RQBSLFVSHFYSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylbut-2-en-1-yl)oxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[(3-methylbut-2-en-1-yl)oxy]methyl}piperidine hydrochloride
• Synonyms: 3-{[(3-Methyl-2-butenyl)oxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD12405060
• PubChem SID: 160983956
• PubChem CID: 46735610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5975207
• LogD (pH = 7.4): -1.0825727
• Log P: 1.6317112
• Molar Refractivity: 57.0063 cm^3
• Polarizability: 22.25255 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