3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane

C12H23NO — CID 155249477

IUPAC3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)COC1CN2CCC1CC2
InChIInChI=1S/C12H23NO/c1-12(2,3)9-14-11-8-13-6-4-10(11)5-7-13/h10-11H,4-9H2,1-3H3
InChIKeyNAJUMRIJRGFVJK-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.14
Rot. Bonds2

About 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane

3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane (PubChem CID 155249477) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane
PubChem CID155249477
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)COC1CN2CCC1CC2
InChIInChI=1S/C12H23NO/c1-12(2,3)9-14-11-8-13-6-4-10(11)5-7-13/h10-11H,4-9H2,1-3H3
InChIKeyNAJUMRIJRGFVJK-UHFFFAOYSA-N
XLogP2.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]ethanol
CID 101160976
3-ethoxy-1-azabicyclo[2.2.1]heptane
CID 19848684
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol
CID 130387830
1-azabicyclo[2.2.2]octan-3-yloxy(trimethyl)silane
CID 524282
(1R)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopentyl-1-phenylethanol
CID 25051980
3-butan-2-yloxy-1-azabicyclo[2.2.2]octane
CID 88985997
(1S)-2-[[(6R)-1-azabicyclo[3.2.2]nonan-6-yl]oxy]-1-cyclohexyl-1-phenylethanol
CID 163483995
3-[(2-methylpropan-2-yl)oxymethyl]-1-azabicyclo[2.2.2]octane
CID 58364949
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
(E)-but-2-enedioic acid;(3R)-3-prop-2-ynoxy-1-azabicyclo[2.2.2]octane
CID 6918244
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane (CID 155249477) is 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane is CC(C)(C)COC1CN2CCC1CC2.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane?
The InChIKey is NAJUMRIJRGFVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-12(2,3)9-14-11-8-13-6-4-10(11)5-7-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane?
3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane has a molecular weight of 197.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155249477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).