2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane

C13H25N — CID 129231471

IUPAC2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)CCN1CC2CCC1CC2
InChIInChI=1S/C13H25N/c1-13(2,3)8-9-14-10-11-4-6-12(14)7-5-11/h11-12H,4-10H2,1-3H3
InChIKeyNEIMKEVJYTWTFS-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.30
Rot. Bonds2

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

2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane (PubChem CID 129231471) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane
PubChem CID129231471
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)CCN1CC2CCC1CC2
InChIInChI=1S/C13H25N/c1-13(2,3)8-9-14-10-11-4-6-12(14)7-5-11/h11-12H,4-10H2,1-3H3
InChIKeyNEIMKEVJYTWTFS-UHFFFAOYSA-N
XLogP3.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Azabicyclo(2.2.2)octane, 2-methyl-
CID 143251
4-Methylcyclohexylpiperidine
CID 13184332
Ethyl quinuclidine
CID 16736728
Cyclohexane, 1-(1-piperidinyl)-4-(1,1-dimethylethyl)
CID 530302
Quinuclidine, 2,6-dimethyl-, exo-cis-
CID 544800
1,2-Dimethyl-2-azabicyclo[2.2.2]octane
CID 85862178
(2S)-5-ethyl-2-methyl-1-azabicyclo[2.2.2]octane
CID 134964918
2-Propyl-2-azabicyclo[2.2.2]octane
CID 15173898
2-Butyl-2-azabicyclo[2.2.2]octane
CID 15173899
1-(4-Propylcyclohexyl)piperidine
CID 18517268
1-(Cyclohexylmethyl)-4,4-dimethylpiperidine
CID 18722917
1-(4,4-Dimethylcyclohexyl)-4-methylpiperidine
CID 18724080

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane (CID 129231471) is 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane is CC(C)(C)CCN1CC2CCC1CC2.
What is the InChIKey of 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane?
The InChIKey is NEIMKEVJYTWTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-13(2,3)8-9-14-10-11-4-6-12(14)7-5-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane?
2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane has a molecular weight of 195.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 129231471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).