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

• ChemBase ID: 46344
• Molecular Formular: C12H26ClNO
• Molecular Mass: 235.79394
• Monoisotopic Mass: 235.17029214
• SMILES: N1CC(CCOCCC(C)C)CCC1.Cl
• Canonical SMILES: CC(CCOCCC1CCCNC1)C.Cl
• InChI: InChI=1S/C12H25NO.ClH/c1-11(2)5-8-14-9-6-12-4-3-7-13-10-12;/h11-13H,3-10H2,1-2H3;1H
• InChIKey: MSHMTJRHPGWMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560231
• PubChem SID: 162051107
• PubChem CID: 53409518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9499272
• LogD (pH = 7.4): -0.57388437
• Log P: 2.2843952
• Molar Refractivity: 61.0101 cm^3
• Polarizability: 24.334522 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false