2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane

C17H24N2Si — CID 159647124

IUPAC2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(N2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H24N2Si/c1-20(2,3)11-10-14-4-8-17(9-5-14)19-12-15-6-7-16(13-19)18-15/h4-5,8-9,15-16,18H,6-7,12-13H2,1-3H3
InChIKeyVNKMYBLNPSIIRD-UHFFFAOYSA-N
MW284.48 g/mol
LogP2.86
Rot. Bonds1

About 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane

2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane (PubChem CID 159647124) has the molecular formula C17H24N2Si and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane
PubChem CID159647124
Molecular FormulaC17H24N2Si
Molecular Weight284.48 g/mol
Exact Mass284.17
IUPAC Name2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(N2CC3CCC(C2)N3)cc1
InChIInChI=1S/C17H24N2Si/c1-20(2,3)11-10-14-4-8-17(9-5-14)19-12-15-6-7-16(13-19)18-15/h4-5,8-9,15-16,18H,6-7,12-13H2,1-3H3
InChIKeyVNKMYBLNPSIIRD-UHFFFAOYSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane (CID 159647124) is 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1ccc(N2CC3CCC(C2)N3)cc1.
What is the InChIKey of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane?
The InChIKey is VNKMYBLNPSIIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2Si/c1-20(2,3)11-10-14-4-8-17(9-5-14)19-12-15-6-7-16(13-19)18-15/h4-5,8-9,15-16,18H,6-7,12-13H2,1-3H3.
What are the key properties of 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane?
2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane has a molecular weight of 284.48 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 159647124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).