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

• ChemBase ID: 47000
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(c(cc(C(CC)(C)C)cc1)Br)OC1CCNC1.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-4-15(2,3)11-5-6-14(13(16)9-11)18-12-7-8-17-10-12;/h5-6,9,12,17H,4,7-8,10H2,1-3H3;1H
• InChIKey: KHASPTOUWJXJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine hydrochloride
• Synonyms: 2-Bromo-4-(tert-pentyl)phenyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560887
• PubChem SID: 162051763
• PubChem CID: 56830870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9280693
• LogD (pH = 7.4): 1.432456
• Log P: 4.1577506
• Molar Refractivity: 78.7019 cm^3
• Polarizability: 30.995214 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