2-butyl-2,5-dihydro-1H-pyrrole

• ChemBase ID: 308585
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1NCC=C1
• InChI: InChI=1S/C8H15N/c1-2-3-5-8-6-4-7-9-8/h4,6,8-9H,2-3,5,7H2,1H3
• InChIKey: NFNHZXVXPGOQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-butyl-2,5-dihydro-1H-pyrrole
• Synonyms: 2-butyl-2,5-dihydro-1H-pyrrole

Database IDs

• CAS Number: 1177281-73-0
• MDL Number: MFCD11053997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2476828
• LogD (pH = 7.4): -1.0457332
• Log P: 1.991047
• Molar Refractivity: 41.1878 cm^3
• Polarizability: 16.06087 Å^3
• Polar Surface Area: 12.03 Å^2