3-(2-bromo-4-ethylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46170
• Molecular Formular: C13H19BrClNO
• Molecular Mass: 320.65306
• Monoisotopic Mass: 319.03385391
• SMILES: c1(c(OCC2CNCC2)ccc(c1)CC)Br.Cl
• Canonical SMILES: CCc1ccc(c(c1)Br)OCC1CNCC1.Cl
• InChI: InChI=1S/C13H18BrNO.ClH/c1-2-10-3-4-13(12(14)7-10)16-9-11-5-6-15-8-11;/h3-4,7,11,15H,2,5-6,8-9H2,1H3;1H
• InChIKey: IRCRSWRTOXOPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-ethylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-ethylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2-Bromo-4-ethylphenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560057
• PubChem SID: 162050933
• PubChem CID: 56829685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0040911324
• LogD (pH = 7.4): 0.16270113
• Log P: 3.2436643
• Molar Refractivity: 70.0608 cm^3
• Polarizability: 27.336012 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