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

• ChemBase ID: 20826
• Molecular Formular: C10H20ClNO
• Molecular Mass: 205.7249
• Monoisotopic Mass: 205.12334195
• SMILES: N1CC(OCC=C(C)C)CCC1.Cl
• Canonical SMILES: CC(=CCOC1CCCNC1)C.Cl
• InChI: InChI=1S/C10H19NO.ClH/c1-9(2)5-7-12-10-4-3-6-11-8-10;/h5,10-11H,3-4,6-8H2,1-2H3;1H
• InChIKey: RVQIOVCFSWLQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12405038
• PubChem SID: 160984133
• PubChem CID: 46735648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6034112
• LogD (pH = 7.4): -0.6146347
• Log P: 1.5869566
• Molar Refractivity: 52.0663 cm^3
• Polarizability: 20.407072 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false