4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile

C21H33ClN2OSi — CID 140842131

IUPAC4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)C1CCCC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H33ClN2OSi/c1-7-24(18-12-11-16(15-23)20(22)14-18)17-9-8-10-19(13-17)25-26(5,6)21(2,3)4/h11-12,14,17,19H,7-10,13H2,1-6H3
InChIKeyKKUWTXXALVSFAQ-UHFFFAOYSA-N
MW393.05 g/mol
LogP6.37
Rot. Bonds5

About 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile

4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile (PubChem CID 140842131) has the molecular formula C21H33ClN2OSi and a molecular weight of 393.05 g/mol. Its IUPAC name is 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile
PubChem CID140842131
Molecular FormulaC21H33ClN2OSi
Molecular Weight393.05 g/mol
Exact Mass392.21
IUPAC Name4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)C1CCCC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H33ClN2OSi/c1-7-24(18-12-11-16(15-23)20(22)14-18)17-9-8-10-19(13-17)25-26(5,6)21(2,3)4/h11-12,14,17,19H,7-10,13H2,1-6H3
InChIKeyKKUWTXXALVSFAQ-UHFFFAOYSA-N
XLogP6.37
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.05
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[ethyl-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]amino]benzonitrile
CID 121317493
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556891
2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
CID 62945659
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
CID 59454724
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
2-chloro-4-[(2-chloro-5-fluorophenyl)methyl-[(3S)-1-(2-hydroxy-2-methylbutanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704314
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile (CID 140842131) is 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile is CCN(c1ccc(C#N)c(Cl)c1)C1CCCC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile?
The InChIKey is KKUWTXXALVSFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2OSi/c1-7-24(18-12-11-16(15-23)20(22)14-18)17-9-8-10-19(13-17)25-26(5,6)21(2,3)4/h11-12,14,17,19H,7-10,13H2,1-6H3.
What are the key properties of 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile?
4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile has a molecular weight of 393.05 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-ethylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 140842131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).