2-butylpyrrolidine

• ChemBase ID: 308586
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1C(CCCC)CCC1
• Canonical SMILES: CCCCC1CCCN1
• InChI: InChI=1S/C8H17N/c1-2-3-5-8-6-4-7-9-8/h8-9H,2-7H2,1H3
• InChIKey: CKHOSERPJPIUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylpyrrolidine
• IUPAC Traditional name: 2-butylpyrrolidine
• Synonyms: 2-butylpyrrolidine

Database IDs

• CAS Number: 3446-98-8
• MDL Number: MFCD02663449

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2001553
• LogD (pH = 7.4): -1.1476294
• Log P: 2.0411537
• Molar Refractivity: 40.3792 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%