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

• ChemBase ID: 46925
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: c1(c(cc(cc1)CC)Br)OC1CCNC1.Cl
• Canonical SMILES: CCc1ccc(c(c1)Br)OC1CNCC1.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c1-2-9-3-4-12(11(13)7-9)15-10-5-6-14-8-10;/h3-4,7,10,14H,2,5-6,8H2,1H3;1H
• InChIKey: XYPDILXJPNPHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560812
• PubChem SID: 162051688
• PubChem CID: 56830755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10365132
• LogD (pH = 7.4): 0.39868972
• Log P: 3.1261158
• Molar Refractivity: 65.0772 cm^3
• Polarizability: 25.5081 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false