3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane

C31H58N2O5Si2 — CID 163437654

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane
SMILESC.CCO.CCc1c(N)cccc1O[Si](C)(C)C(C)(C)C.CCc1c(O[Si](C)(C)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H23NO3Si.C14H25NOSi.C2H6O.CH4/c1-7-11-12(15(16)17)9-8-10-13(11)18-19(5,6)14(2,3)4;1-7-11-12(15)9-8-10-13(11)16-17(5,6)14(2,3)4;1-2-3;/h8-10H,7H2,1-6H3;8-10H,7,15H2,1-6H3;3H,2H2,1H3;1H4
InChIKeyAVVRQACBJOKHIG-UHFFFAOYSA-N
MW594.99 g/mol
LogP9.39
Rot. Bonds7

About 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane

3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane (PubChem CID 163437654) has the molecular formula C31H58N2O5Si2 and a molecular weight of 594.99 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane
PubChem CID163437654
Molecular FormulaC31H58N2O5Si2
Molecular Weight594.99 g/mol
Exact Mass594.39
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane
SMILESC.CCO.CCc1c(N)cccc1O[Si](C)(C)C(C)(C)C.CCc1c(O[Si](C)(C)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H23NO3Si.C14H25NOSi.C2H6O.CH4/c1-7-11-12(15(16)17)9-8-10-13(11)18-19(5,6)14(2,3)4;1-7-11-12(15)9-8-10-13(11)16-17(5,6)14(2,3)4;1-2-3;/h8-10H,7H2,1-6H3;8-10H,7,15H2,1-6H3;3H,2H2,1H3;1H4
InChIKeyAVVRQACBJOKHIG-UHFFFAOYSA-N
XLogP9.39
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.99
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-nitroaniline
CID 59232424
3-nitro-2-propylaniline
CID 70010026
ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
2-ethyl-3-nitrophenol
CID 59302303
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane
CID 156803771
(2S)-2-(2-bromo-6-nitroanilino)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
CID 168863395
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
2-ethyl-3-nitrobenzoate
CID 21114937
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane (CID 163437654) is 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane is C.CCO.CCc1c(N)cccc1O[Si](C)(C)C(C)(C)C.CCc1c(O[Si](C)(C)C(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane?
The InChIKey is AVVRQACBJOKHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3Si.C14H25NOSi.C2H6O.CH4/c1-7-11-12(15(16)17)9-8-10-13(11)18-19(5,6)14(2,3)4;1-7-11-12(15)9-8-10-13(11)16-17(5,6)14(2,3)4;1-2-3;/h8-10H,7H2,1-6H3;8-10H,7,15H2,1-6H3;3H,2H2,1H3;1H4.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane?
3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane has a molecular weight of 594.99 g/mol, XLogP of 9.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-ethylaniline;tert-butyl-(2-ethyl-3-nitrophenoxy)-dimethylsilane;ethanol;methane is sourced from PubChem (CID 163437654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).