2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane

C15H32N2 — CID 161246587

IUPAC2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
SMILESCC.CC(C)(C)N1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C13H26N2.C2H6/c1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;1-2/h10-11H,7-9H2,1-6H3;1-2H3
InChIKeyVASHICQISWWMED-UHFFFAOYSA-N
MW240.43 g/mol
LogP3.37
Rot. Bonds

About 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane

2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane (PubChem CID 161246587) has the molecular formula C15H32N2 and a molecular weight of 240.43 g/mol. Its IUPAC name is 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane.

Molecular Properties

Compound Name2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
PubChem CID161246587
Molecular FormulaC15H32N2
Molecular Weight240.43 g/mol
Exact Mass240.26
IUPAC Name2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
SMILESCC.CC(C)(C)N1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C13H26N2.C2H6/c1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;1-2/h10-11H,7-9H2,1-6H3;1-2H3
InChIKeyVASHICQISWWMED-UHFFFAOYSA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 160727346
(1R,4R)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 59783677
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
2-tert-butyl-5-[1-(1-tert-butylazetidin-3-yl)azetidin-3-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 172511709
2-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 138746892
(1R,4R)-2-tert-butyl-5-(cyclohexylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841722
(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane
CID 58465134
2-tert-butyl-5-[(4-tert-butylcyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841596
[3-(5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)oxiran-2-yl]methanol
CID 163654402
2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841736
8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 176842005
(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 59134770

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane?
The IUPAC name of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane (CID 161246587) is 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane.
What is the SMILES notation for 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane?
The canonical SMILES for 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane is CC.CC(C)(C)N1CC2CC1CN2C(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane?
The InChIKey is VASHICQISWWMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.C2H6/c1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;1-2/h10-11H,7-9H2,1-6H3;1-2H3.
What are the key properties of 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane?
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane has a molecular weight of 240.43 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane is sourced from PubChem (CID 161246587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).