3-(2-ethylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46534
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CC(COc2c(CC)cccc2)CC1.Cl
• Canonical SMILES: CCc1ccccc1OCC1CNCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-2-12-5-3-4-6-13(12)15-10-11-7-8-14-9-11;/h3-6,11,14H,2,7-10H2,1H3;1H
• InChIKey: MHAYJTUNMAAVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-ethylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2-Ethylphenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560421
• PubChem SID: 162051297
• PubChem CID: 56830177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7646615
• LogD (pH = 7.4): -0.60605156
• Log P: 2.4749117
• Molar Refractivity: 62.438 cm^3
• Polarizability: 24.637672 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