4-[(2,2-dimethylpropoxy)methyl]piperidine

• ChemBase ID: 15398
• Molecular Formular: C11H23NO
• Molecular Mass: 185.30642
• Monoisotopic Mass: 185.17796436
• SMILES: N1CCC(COCC(C)(C)C)CC1
• Canonical SMILES: CC(COCC1CCNCC1)(C)C
• InChI: InChI=1S/C11H23NO/c1-11(2,3)9-13-8-10-4-6-12-7-5-10/h10,12H,4-9H2,1-3H3
• InChIKey: FKWXWZAOHSSTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-dimethylpropoxy)methyl]piperidine
• IUPAC Traditional name: 4-[(2,2-dimethylpropoxy)methyl]piperidine
• Synonyms: 4-[(Neopentyloxy)methyl]piperidine

Database IDs

• CAS Number: 883544-58-9
• MDL Number: MFCD06248581
• PubChem SID: 160978705
• PubChem CID: 26188639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3802091
• LogD (pH = 7.4): -0.9194546
• Log P: 1.8512124
• Molar Refractivity: 56.1292 cm^3
• Polarizability: 22.48926 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false