3-(2-bromo-4-tert-butylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46166
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(cc(c(OCC2CNCC2)cc1)Br)C(C)(C)C.Cl
• Canonical SMILES: Brc1cc(ccc1OCC1CNCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-15(2,3)12-4-5-14(13(16)8-12)18-10-11-6-7-17-9-11;/h4-5,8,11,17H,6-7,9-10H2,1-3H3;1H
• InChIKey: JDSNFSWDXUAEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-tert-butylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-tert-butylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 2-Bromo-4-(tert-butyl)phenyl 3-pyrrolidinylmethyl-ether hydrochloride

Database IDs

• MDL Number: MFCD13560053
• PubChem SID: 162050929
• PubChem CID: 56829677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5911574
• LogD (pH = 7.4): 0.74976736
• Log P: 3.8307304
• Molar Refractivity: 79.0845 cm^3
• Polarizability: 30.99558 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