2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane

C36H72N6 — CID 160722860

IUPAC2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(CC(C)(C)C)C2.CN1CC2CCC(C1)N2CC(C)(C)C.CN1CC2CCC1CN2CC(C)(C)C
InChIInChI=1S/3C12H24N2/c1-12(2,3)9-14-8-10-5-6-11(14)7-13(10)4;1-12(2,3)9-14-7-10-5-6-11(8-14)13(10)4;1-12(2,3)9-14-10-5-6-11(14)8-13(4)7-10/h3*10-11H,5-9H2,1-4H3
InChIKeyRTIFPEUOIBZNNM-UHFFFAOYSA-N
MW589.01 g/mol
LogP5.43
Rot. Bonds3

About 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane

2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 160722860) has the molecular formula C36H72N6 and a molecular weight of 589.01 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID160722860
Molecular FormulaC36H72N6
Molecular Weight589.01 g/mol
Exact Mass588.58
IUPAC Name2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1C2CCC1CN(CC(C)(C)C)C2.CN1CC2CCC(C1)N2CC(C)(C)C.CN1CC2CCC1CN2CC(C)(C)C
InChIInChI=1S/3C12H24N2/c1-12(2,3)9-14-8-10-5-6-11(14)7-13(10)4;1-12(2,3)9-14-7-10-5-6-11(8-14)13(10)4;1-12(2,3)9-14-10-5-6-11(14)8-13(4)7-10/h3*10-11H,5-9H2,1-4H3
InChIKeyRTIFPEUOIBZNNM-UHFFFAOYSA-N
XLogP5.43
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

2,7-Di(propan-2-yl)-2,7-diazatricyclo[4.4.0.03,8]decane;9,10-di(propan-2-yl)-9,10-diazatricyclo[4.2.1.12,5]decane
CID 157572724
Bis(3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane);bis(1,4-dimethylpiperazine)
CID 158045921
2,5-Dimethyl-2,5-diazabicyclo[2.2.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane
CID 159475883
8-Tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane
CID 159970504
3-Tert-butyl-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane
CID 160598494
2,5-Di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane;1,4-di(propan-2-yl)piperazine
CID 161924219

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane (CID 160722860) is 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane is CN1C2CCC1CN(CC(C)(C)C)C2.CN1CC2CCC(C1)N2CC(C)(C)C.CN1CC2CCC1CN2CC(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is RTIFPEUOIBZNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24N2/c1-12(2,3)9-14-8-10-5-6-11(14)7-13(10)4;1-12(2,3)9-14-7-10-5-6-11(8-14)13(10)4;1-12(2,3)9-14-10-5-6-11(14)8-13(4)7-10/h3*10-11H,5-9H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 589.01 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane;3-(2,2-dimethylpropyl)-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-(2,2-dimethylpropyl)-3-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 160722860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).