4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline

C25H39NOSi — CID 101155313

IUPAC4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C25H39NOSi/c1-24(2,3)28(8,9)27-23-16-19(21-17-22(23)25(21,4)5)13-10-18-11-14-20(15-12-18)26(6)7/h10-16,21-23H,17H2,1-9H3/b13-10+/t21-,22+,23-/m0/s1
InChIKeyXNBBWRWULSLIMX-DDEYJURWSA-N
MW397.68 g/mol
LogP6.76
Rot. Bonds5

About 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline (PubChem CID 101155313) has the molecular formula C25H39NOSi and a molecular weight of 397.68 g/mol. Its IUPAC name is 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline
PubChem CID101155313
Molecular FormulaC25H39NOSi
Molecular Weight397.68 g/mol
Exact Mass397.28
IUPAC Name4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)cc1
InChIInChI=1S/C25H39NOSi/c1-24(2,3)28(8,9)27-23-16-19(21-17-22(23)25(21,4)5)13-10-18-11-14-20(15-12-18)26(6)7/h10-16,21-23H,17H2,1-9H3/b13-10+/t21-,22+,23-/m0/s1
InChIKeyXNBBWRWULSLIMX-DDEYJURWSA-N
XLogP6.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline
CID 72984682
4-[(E)-2-(4-iodophenyl)ethenyl]-N,N-dimethylaniline
CID 10936986
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyrazin-2-yl]ethenyl]-N,N-dimethylaniline
CID 50936651
(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 138968869
(1S,2R,3R,4Z,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-2-phenylethylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
CID 11222975
4-[(E)-3,3-dimethoxyprop-1-enyl]-N,N-dimethylaniline
CID 101464618
[(1S,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[4-(dimethylamino)benzoyl]oxy-3-methyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] pyrene-1-carboxylate
CID 102385309
4-[2-(4-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 73116961
(1S,2R,3R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(2S)-2-hydroxy-3,3-dimethylbutylidene]-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
CID 177383779

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline (CID 101155313) is 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C2=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)cc1.
What is the InChIKey of 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline?
The InChIKey is XNBBWRWULSLIMX-DDEYJURWSA-N. The full InChI is InChI=1S/C25H39NOSi/c1-24(2,3)28(8,9)27-23-16-19(21-17-22(23)25(21,4)5)13-10-18-11-14-20(15-12-18)26(6)7/h10-16,21-23H,17H2,1-9H3/b13-10+/t21-,22+,23-/m0/s1.
What are the key properties of 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 397.68 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 101155313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).