3-[2-(cyclobutylmethoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46844
• Molecular Formular: C12H24ClNO
• Molecular Mass: 233.77806
• Monoisotopic Mass: 233.15464207
• SMILES: N1CC(CCOCC2CCC2)CCC1.Cl
• Canonical SMILES: C1CCC(CN1)CCOCC1CCC1.Cl
• InChI: InChI=1S/C12H23NO.ClH/c1-3-12(4-1)10-14-8-6-11-5-2-7-13-9-11;/h11-13H,1-10H2;1H
• InChIKey: NQYJPDAKOOTEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclobutylmethoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(cyclobutylmethoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(Cyclobutylmethoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560731
• PubChem SID: 162051607
• PubChem CID: 56830619

CALCULATED PROPERTIES

• Polarizability: 23.599113 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3356994
• LogD (pH = 7.4): -0.95965654
• Log P: 1.898623
• Molar Refractivity: 59.1309 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false