3-(2-methylpropyl)pyrrolidine

• ChemBase ID: 50157
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1CC(CC(C)C)CC1
• Canonical SMILES: CC(CC1CNCC1)C
• InChI: InChI=1S/C8H17N/c1-7(2)5-8-3-4-9-6-8/h7-9H,3-6H2,1-2H3
• InChIKey: HIYDGLLISXSAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)pyrrolidine
• IUPAC Traditional name: 3-(2-methylpropyl)pyrrolidine
• Synonyms: 3-Isobutylpyrrolidine; 3-(2-methylpropyl)pyrrolidine

Database IDs

• CAS Number: 959238-03-0
• MDL Number: MFCD07383547
• PubChem SID: 162054920
• PubChem CID: 22975332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4870845
• LogD (pH = 7.4): -1.4225029
• Log P: 1.7540482
• Molar Refractivity: 40.4566 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.352

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%