3-[(3-methylbutoxy)methyl]piperidine

• ChemBase ID: 20651
• Molecular Formular: C11H23NO
• Molecular Mass: 185.30642
• Monoisotopic Mass: 185.17796436
• SMILES: N1CC(COCCC(C)C)CCC1
• Canonical SMILES: CC(CCOCC1CCCNC1)C
• InChI: InChI=1S/C11H23NO/c1-10(2)5-7-13-9-11-4-3-6-12-8-11/h10-12H,3-9H2,1-2H3
• InChIKey: QCXNMIQIRYFYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687949
• PubChem SID: 160983958
• PubChem CID: 24693538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.347849
• LogD (pH = 7.4): -0.8329086
• Log P: 1.8813832
• Molar Refractivity: 56.3103 cm^3
• Polarizability: 22.48926 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false