1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol

C12H24N2O — CID 107892993

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol
SMILESCCCC(C)C(O)C1CN2CCN1CC2
InChIInChI=1S/C12H24N2O/c1-3-4-10(2)12(15)11-9-13-5-7-14(11)8-6-13/h10-12,15H,3-9H2,1-2H3
InChIKeyDYRMQMCQMWZVJV-UHFFFAOYSA-N
MW212.34 g/mol
LogP0.78
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol (PubChem CID 107892993) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol
PubChem CID107892993
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol
SMILESCCCC(C)C(O)C1CN2CCN1CC2
InChIInChI=1S/C12H24N2O/c1-3-4-10(2)12(15)11-9-13-5-7-14(11)8-6-13/h10-12,15H,3-9H2,1-2H3
InChIKeyDYRMQMCQMWZVJV-UHFFFAOYSA-N
XLogP0.78
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine
CID 79969201
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
CID 79973669
(1R)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)propan-1-amine
CID 104932147
6-propan-2-yl-1,5-diazabicyclo[3.2.2]nonane
CID 158062816
1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol
CID 79969029
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentylhydrazine
CID 105249829
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-methylsulfonylpropan-1-ol
CID 79968402
1-(4-ethylmorpholin-2-yl)-2-methylpentan-1-ol
CID 107892986
1,4-diazabicyclo[2.2.2]octan-2-yl-(3-ethylcyclohexyl)methanol
CID 79968391
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine
CID 83162240
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine
CID 79973836
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine
CID 79974264

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol (CID 107892993) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol is CCCC(C)C(O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol?
The InChIKey is DYRMQMCQMWZVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-3-4-10(2)12(15)11-9-13-5-7-14(11)8-6-13/h10-12,15H,3-9H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol has a molecular weight of 212.34 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol is sourced from PubChem (CID 107892993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).