3-[2-(prop-2-en-1-yloxy)ethoxy]pyrrolidine hydrochloride

• ChemBase ID: 47151
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1CCC(OCCOCC=C)C1.Cl
• Canonical SMILES: C=CCOCCOC1CCNC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-5-11-6-7-12-9-3-4-10-8-9;/h2,9-10H,1,3-8H2;1H
• InChIKey: UTCPMXGIOVEKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(prop-2-en-1-yloxy)ethoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-(prop-2-en-1-yloxy)ethoxy]pyrrolidine hydrochloride
• Synonyms: 3-[2-(Allyloxy)ethoxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561033
• PubChem SID: 162051914
• PubChem CID: 53409513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8415468
• LogD (pH = 7.4): -2.4605653
• Log P: 0.3926222
• Molar Refractivity: 48.5097 cm^3
• Polarizability: 19.246183 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false