2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile

C21H38N2O3Si2 — CID 10622163

IUPAC2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile
SMILESCOc1cc(C(C#N)O[Si](C)(C)C(C)(C)C)cc(N)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38N2O3Si2/c1-20(2,3)27(8,9)25-18(14-22)15-12-16(23)19(17(13-15)24-7)26-28(10,11)21(4,5)6/h12-13,18H,23H2,1-11H3
InChIKeyYNFLPDALLIDCHL-UHFFFAOYSA-N
MW422.72 g/mol
LogP6.25
Rot. Bonds6

About 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile

2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile (PubChem CID 10622163) has the molecular formula C21H38N2O3Si2 and a molecular weight of 422.72 g/mol. Its IUPAC name is 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile.

Molecular Properties

Compound Name2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile
PubChem CID10622163
Molecular FormulaC21H38N2O3Si2
Molecular Weight422.72 g/mol
Exact Mass422.24
IUPAC Name2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile
SMILESCOc1cc(C(C#N)O[Si](C)(C)C(C)(C)C)cc(N)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38N2O3Si2/c1-20(2,3)27(8,9)25-18(14-22)15-12-16(23)19(17(13-15)24-7)26-28(10,11)21(4,5)6/h12-13,18H,23H2,1-11H3
InChIKeyYNFLPDALLIDCHL-UHFFFAOYSA-N
XLogP6.25
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile?
The IUPAC name of 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile (CID 10622163) is 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile.
What is the SMILES notation for 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile?
The canonical SMILES for 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile is COc1cc(C(C#N)O[Si](C)(C)C(C)(C)C)cc(N)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile?
The InChIKey is YNFLPDALLIDCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3Si2/c1-20(2,3)27(8,9)25-18(14-22)15-12-16(23)19(17(13-15)24-7)26-28(10,11)21(4,5)6/h12-13,18H,23H2,1-11H3.
What are the key properties of 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile?
2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile has a molecular weight of 422.72 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-2-[tert-butyl(dimethyl)silyl]oxyacetonitrile is sourced from PubChem (CID 10622163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).