3-{[2-(2-methoxyethoxy)ethoxy]methyl}piperidine hydrochloride

• ChemBase ID: 47105
• Molecular Formular: C11H24ClNO3
• Molecular Mass: 253.76616
• Monoisotopic Mass: 253.14447131
• SMILES: N1CC(COCCOCCOC)CCC1.Cl
• Canonical SMILES: COCCOCCOCC1CCCNC1.Cl
• InChI: InChI=1S/C11H23NO3.ClH/c1-13-5-6-14-7-8-15-10-11-3-2-4-12-9-11;/h11-12H,2-10H2,1H3;1H
• InChIKey: QIHRPBGDVKMLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-methoxyethoxy)ethoxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[2-(2-methoxyethoxy)ethoxy]methyl}piperidine hydrochloride
• Synonyms: 3-{[2-(2-Methoxyethoxy)ethoxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560988
• PubChem SID: 162051868
• PubChem CID: 56831002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0527182
• LogD (pH = 7.4): -2.5377772
• Log P: 0.17651409
• Molar Refractivity: 59.9751 cm^3
• Polarizability: 23.871704 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false