3-(3-methylbutyl)piperidine

• ChemBase ID: 50198
• Molecular Formular: C10H21N
• Molecular Mass: 155.28044
• Monoisotopic Mass: 155.16739968
• SMILES: N1CC(CCC(C)C)CCC1
• Canonical SMILES: CC(CCC1CCCNC1)C
• InChI: InChI=1S/C10H21N/c1-9(2)5-6-10-4-3-7-11-8-10/h9-11H,3-8H2,1-2H3
• InChIKey: YAHGEJCICHJXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)piperidine
• IUPAC Traditional name: 3-(3-methylbutyl)piperidine
• Synonyms: 3-Isopentylpiperidine

Database IDs

• MDL Number: MFCD13562904
• PubChem SID: 162054961
• PubChem CID: 53409753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5911977
• LogD (pH = 7.4): -0.2171312
• Log P: 2.6431856
• Molar Refractivity: 49.6586 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false