3-(2-methylbutyl)pyrrolidine

• ChemBase ID: 50158
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: N1CC(CC(CC)C)CC1
• Canonical SMILES: CCC(CC1CNCC1)C
• InChI: InChI=1S/C9H19N/c1-3-8(2)6-9-4-5-10-7-9/h8-10H,3-7H2,1-2H3
• InChIKey: DYHKMQCTLRRARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylbutyl)pyrrolidine
• IUPAC Traditional name: 3-(2-methylbutyl)pyrrolidine
• Synonyms: 3-(2-Methylbutyl)pyrrolidine

Database IDs

• MDL Number: MFCD13562878
• PubChem SID: 162054921
• PubChem CID: 53409237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0425159
• LogD (pH = 7.4): -0.9779332
• Log P: 2.198617
• Molar Refractivity: 45.0576 cm^3
• Polarizability: 18.13941 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