3-[2-bromo-4-(propan-2-yl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 46910
• Molecular Formular: C13H19BrClNO
• Molecular Mass: 320.65306
• Monoisotopic Mass: 319.03385391
• SMILES: c1(c(cc(cc1)C(C)C)Br)OC1CCNC1.Cl
• Canonical SMILES: Brc1cc(ccc1OC1CNCC1)C(C)C.Cl
• InChI: InChI=1S/C13H18BrNO.ClH/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11;/h3-4,7,9,11,15H,5-6,8H2,1-2H3;1H
• InChIKey: LMMFOBPVMMCLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(propan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-isopropylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Bromo-4-isopropylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560797
• PubChem SID: 162051673
• PubChem CID: 56830730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18340503
• LogD (pH = 7.4): 0.6866362
• Log P: 3.4131348
• Molar Refractivity: 69.6258 cm^3
• Polarizability: 27.335026 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