4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline

C14H24BrNOSSi — CID 67239022

IUPAC4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline
SMILESCC(C)(C)[Si](C)(C)OCCSc1cc(Br)ccc1N
InChIInChI=1S/C14H24BrNOSSi/c1-14(2,3)19(4,5)17-8-9-18-13-10-11(15)6-7-12(13)16/h6-7,10H,8-9,16H2,1-5H3
InChIKeyGMDLYARXVRZJCK-UHFFFAOYSA-N
MW362.41 g/mol
LogP5.15
Rot. Bonds5

About 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline

4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline (PubChem CID 67239022) has the molecular formula C14H24BrNOSSi and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline
PubChem CID67239022
Molecular FormulaC14H24BrNOSSi
Molecular Weight362.41 g/mol
Exact Mass361.05
IUPAC Name4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline
SMILESCC(C)(C)[Si](C)(C)OCCSc1cc(Br)ccc1N
InChIInChI=1S/C14H24BrNOSSi/c1-14(2,3)19(4,5)17-8-9-18-13-10-11(15)6-7-12(13)16/h6-7,10H,8-9,16H2,1-5H3
InChIKeyGMDLYARXVRZJCK-UHFFFAOYSA-N
XLogP5.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline (CID 67239022) is 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline is CC(C)(C)[Si](C)(C)OCCSc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline?
The InChIKey is GMDLYARXVRZJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNOSSi/c1-14(2,3)19(4,5)17-8-9-18-13-10-11(15)6-7-12(13)16/h6-7,10H,8-9,16H2,1-5H3.
What are the key properties of 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline?
4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline has a molecular weight of 362.41 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline is sourced from PubChem (CID 67239022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).