3-bromo-2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}aniline

• ChemBase ID: 65803
• Molecular Formular: C14H24BrNOSi
• Molecular Mass: 330.33596
• Monoisotopic Mass: 329.08105293
• SMILES: c1cc(c(c(c1)Br)CCO[Si](C)(C)C(C)(C)C)N
• Canonical SMILES: Nc1cccc(c1CCO[Si](C(C)(C)C)(C)C)Br
• InChI: InChI=1S/C14H24BrNOSi/c1-14(2,3)18(4,5)17-10-9-11-12(15)7-6-8-13(11)16/h6-8H,9-10,16H2,1-5H3
• InChIKey: DMZIWLYAHCJKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}aniline
• IUPAC Traditional name: 3-bromo-2-{2-[(tert-butyldimethylsilyl)oxy]ethyl}aniline
• Synonyms: Benzenamine, 3-bromo-2-[2-[[(1,1-dimethylethyl)-dimethylsilyl]oxy]ethyl]-

Database IDs

• CAS Number: 1227958-06-6
• MDL Number: MFCD22199273
• PubChem SID: 162031542
• PubChem CID: 71299187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3313656
• LogD (pH = 7.4): 4.335053
• Log P: 4.3351
• Molar Refractivity: 79.8002 cm^3
• Polarizability: 32.46231 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%