3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane

C22H31N — CID 144689854

IUPAC3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
SMILESCC.CC.Cc1ccc(C)c2c1C1CCC2N1c1ccccc1
InChIInChI=1S/C18H19N.2C2H6/c1-12-8-9-13(2)18-16-11-10-15(17(12)18)19(16)14-6-4-3-5-7-14;2*1-2/h3-9,15-16H,10-11H2,1-2H3;2*1-2H3
InChIKeyXDUPGDMYODVKIJ-UHFFFAOYSA-N
MW309.50 g/mol
LogP6.75
Rot. Bonds1

About 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane

3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane (PubChem CID 144689854) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane.

Molecular Properties

Compound Name3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
PubChem CID144689854
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
SMILESCC.CC.Cc1ccc(C)c2c1C1CCC2N1c1ccccc1
InChIInChI=1S/C18H19N.2C2H6/c1-12-8-9-13(2)18-16-11-10-15(17(12)18)19(16)14-6-4-3-5-7-14;2*1-2/h3-9,15-16H,10-11H2,1-2H3;2*1-2H3
InChIKeyXDUPGDMYODVKIJ-UHFFFAOYSA-N
XLogP6.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
The IUPAC name of 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane (CID 144689854) is 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane.
What is the SMILES notation for 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
The canonical SMILES for 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane is CC.CC.Cc1ccc(C)c2c1C1CCC2N1c1ccccc1.
What is the InChIKey of 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
The InChIKey is XDUPGDMYODVKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N.2C2H6/c1-12-8-9-13(2)18-16-11-10-15(17(12)18)19(16)14-6-4-3-5-7-14;2*1-2/h3-9,15-16H,10-11H2,1-2H3;2*1-2H3.
What are the key properties of 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane?
3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane has a molecular weight of 309.50 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane is sourced from PubChem (CID 144689854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).