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

• ChemBase ID: 46230
• Molecular Formular: C16H25BrClNO
• Molecular Mass: 362.7328
• Monoisotopic Mass: 361.08080411
• SMILES: c1(cc(c(OCC2CNCC2)cc1)Br)C(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OCC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C16H24BrNO.ClH/c1-4-16(2,3)13-5-6-15(14(17)9-13)19-11-12-7-8-18-10-12;/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3;1H
• InChIKey: ANPKYDBCXHYQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• Synonyms: 3-{[2-Bromo-4-(tert-pentyl)phenoxy]-methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560117
• PubChem SID: 162050993
• PubChem CID: 53409595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0357261
• LogD (pH = 7.4): 1.194336
• Log P: 4.275299
• Molar Refractivity: 83.6855 cm^3
• Polarizability: 32.828312 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false