3-[2-(prop-2-en-1-yl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 21051
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: c1(OC2CCNC2)c(CC=C)cccc1.Cl
• Canonical SMILES: C=CCc1ccccc1OC1CNCC1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-2-5-11-6-3-4-7-13(11)15-12-8-9-14-10-12;/h2-4,6-7,12,14H,1,5,8-10H2;1H
• InChIKey: ADGRHGDFGOZQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(prop-2-en-1-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-(prop-2-en-1-yl)phenoxy]pyrrolidine hydrochloride
• Synonyms: 3-(2-Allylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD11100506
• PubChem SID: 160984358
• PubChem CID: 46735717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7322945
• LogD (pH = 7.4): -0.2413815
• Log P: 2.4979436
• Molar Refractivity: 62.0995 cm^3
• Polarizability: 24.47919 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false