4-[(3-methylbutoxy)methyl]piperidine hydrochloride

• ChemBase ID: 258510
• Molecular Formular: C11H24ClNO
• Molecular Mass: 221.76736
• Monoisotopic Mass: 221.15464207
• SMILES: N1CCC(COCCC(C)C)CC1.Cl
• Canonical SMILES: CC(CCOCC1CCNCC1)C.Cl
• InChI: InChI=1S/C11H23NO.ClH/c1-10(2)5-8-13-9-11-3-6-12-7-4-11;/h10-12H,3-9H2,1-2H3;1H
• InChIKey: JXVAXKMOFIASGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylbutoxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(3-methylbutoxy)methyl]piperidine hydrochloride
• Synonyms: 4-[(3-methylbutoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD11857825
• PubChem SID: 164314420
• PubChem CID: 43810784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.391595
• LogD (pH = 7.4): -0.9308405
• Log P: 1.8398265
• Molar Refractivity: 56.4091 cm^3
• Polarizability: 22.48926 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%