6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene

C17H25N — CID 90747631

IUPAC6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene
SMILESCCC(C)(C)CC1=CCC=NC2=CCCCC=C12
InChIInChI=1S/C17H25N/c1-4-17(2,3)13-14-9-8-12-18-16-11-7-5-6-10-15(14)16/h9-12H,4-8,13H2,1-3H3
InChIKeyIKBIFKZKMTUXMK-UHFFFAOYSA-N
MW243.39 g/mol
LogP5.21
Rot. Bonds3

About 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene

6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene (PubChem CID 90747631) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene.

Molecular Properties

Compound Name6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene
PubChem CID90747631
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene
SMILESCCC(C)(C)CC1=CCC=NC2=CCCCC=C12
InChIInChI=1S/C17H25N/c1-4-17(2,3)13-14-9-8-12-18-16-11-7-5-6-10-15(14)16/h9-12H,4-8,13H2,1-3H3
InChIKeyIKBIFKZKMTUXMK-UHFFFAOYSA-N
XLogP5.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene?
The IUPAC name of 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene (CID 90747631) is 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene.
What is the SMILES notation for 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene?
The canonical SMILES for 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene is CCC(C)(C)CC1=CCC=NC2=CCCCC=C12.
What is the InChIKey of 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene?
The InChIKey is IKBIFKZKMTUXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-4-17(2,3)13-14-9-8-12-18-16-11-7-5-6-10-15(14)16/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene?
6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene has a molecular weight of 243.39 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylbutyl)-2-azabicyclo[5.5.0]dodeca-1(12),2,5,7-tetraene is sourced from PubChem (CID 90747631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).