3-(pent-4-en-1-yloxy)pyrrolidine hydrochloride

• ChemBase ID: 47112
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: N1CCC(OCCCC=C)C1.Cl
• Canonical SMILES: C=CCCCOC1CNCC1.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-2-3-4-7-11-9-5-6-10-8-9;/h2,9-10H,1,3-8H2;1H
• InChIKey: CUXSUGPFGRLBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pent-4-en-1-yloxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(pent-4-en-1-yloxy)pyrrolidine hydrochloride
• Synonyms: 3-(4-Pentenyloxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560995
• PubChem SID: 162051875
• PubChem CID: 53409326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0613427
• LogD (pH = 7.4): -1.6804103
• Log P: 1.1728276
• Molar Refractivity: 46.8222 cm^3
• Polarizability: 18.561886 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false