3-(2-ethylhexyl)pyrrolidine

• ChemBase ID: 50160
• Molecular Formular: C12H25N
• Molecular Mass: 183.3336
• Monoisotopic Mass: 183.19869981
• SMILES: N1CC(CC(CC)CCCC)CC1
• Canonical SMILES: CCCCC(CC1CNCC1)CC
• InChI: InChI=1S/C12H25N/c1-3-5-6-11(4-2)9-12-7-8-13-10-12/h11-13H,3-10H2,1-2H3
• InChIKey: PHZDGGKMKGOWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylhexyl)pyrrolidine
• IUPAC Traditional name: 3-(2-ethylhexyl)pyrrolidine
• Synonyms: 3-(2-Ethylhexyl)pyrrolidine

Database IDs

• MDL Number: MFCD13562880
• PubChem SID: 162054923
• PubChem CID: 53409220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2911902
• LogD (pH = 7.4): 0.35577378
• Log P: 3.532323
• Molar Refractivity: 58.8606 cm^3
• Polarizability: 23.680191 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false