3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C17H24BrN — CID 86305680

IUPAC3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC(C)CC1NC2CC(C)(C)C1c1c(Br)cccc12
InChIInChI=1S/C17H24BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,10,13-14,16,19H,8-9H2,1-4H3
InChIKeyNVFMZIRQCMFQLH-UHFFFAOYSA-N
MW322.29 g/mol
LogP5.02
Rot. Bonds2

About 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 86305680) has the molecular formula C17H24BrN and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID86305680
Molecular FormulaC17H24BrN
Molecular Weight322.29 g/mol
Exact Mass321.11
IUPAC Name3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC(C)CC1NC2CC(C)(C)C1c1c(Br)cccc12
InChIInChI=1S/C17H24BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,10,13-14,16,19H,8-9H2,1-4H3
InChIKeyNVFMZIRQCMFQLH-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 86305680) is 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is CC(C)CC1NC2CC(C)(C)C1c1c(Br)cccc12.
What is the InChIKey of 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is NVFMZIRQCMFQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,10,13-14,16,19H,8-9H2,1-4H3.
What are the key properties of 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 322.29 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 86305680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).