2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane

C12H22BrN — CID 130595145

IUPAC2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)(CBr)CN1CC2CCC1CC2
InChIInChI=1S/C12H22BrN/c1-12(2,8-13)9-14-7-10-3-5-11(14)6-4-10/h10-11H,3-9H2,1-2H3
InChIKeyFRQLRXZBNSGOJO-UHFFFAOYSA-N
MW260.22 g/mol
LogP3.28
Rot. Bonds3

About 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane

2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane (PubChem CID 130595145) has the molecular formula C12H22BrN and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane
PubChem CID130595145
Molecular FormulaC12H22BrN
Molecular Weight260.22 g/mol
Exact Mass259.09
IUPAC Name2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)(CBr)CN1CC2CCC1CC2
InChIInChI=1S/C12H22BrN/c1-12(2,8-13)9-14-7-10-3-5-11(14)6-4-10/h10-11H,3-9H2,1-2H3
InChIKeyFRQLRXZBNSGOJO-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane
CID 129231471
2-propyl-2-azabicyclo[2.2.2]octane
CID 15173898
ethane;2-ethyl-2-azabicyclo[2.2.1]heptane
CID 172608634
1-(3-bromo-2,2-dimethylpropyl)-4-methylpiperidine
CID 64999964
(2S)-1-(2-azabicyclo[2.2.2]octan-2-yl)propan-2-ol
CID 130595131
2-ethyl-2-azabicyclo[2.2.1]heptane
CID 20576
2-(2-iodoethyl)-2-azabicyclo[2.2.2]octane
CID 131104617
4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2,2-dimethylpropyl]morpholine;dihydrochloride
CID 154906481
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methylpentan-1-ol
CID 62265643
1-(3-bromo-2,2-dimethylpropyl)piperidin-4-ol
CID 65000596
1-[1-(3-bromo-2,2-dimethylpropyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 65000008
1-(3-bromo-2,2-dimethylpropyl)-2,2-dimethylpyrrolidin-3-ol
CID 130658724

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane (CID 130595145) is 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane is CC(C)(CBr)CN1CC2CCC1CC2.
What is the InChIKey of 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane?
The InChIKey is FRQLRXZBNSGOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN/c1-12(2,8-13)9-14-7-10-3-5-11(14)6-4-10/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane?
2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane has a molecular weight of 260.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-dimethylpropyl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 130595145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).