N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane

C24H54N4 — CID 158998902

IUPACN-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane
SMILESC.C.C.CC(C)(C)N1CCN2CCC1C2.CC(C)(C)NC1CN2CCC1CC2
InChIInChI=1S/C11H22N2.C10H20N2.3CH4/c1-11(2,3)12-10-8-13-6-4-9(10)5-7-13;1-10(2,3)12-7-6-11-5-4-9(12)8-11;;;/h9-10,12H,4-8H2,1-3H3;9H,4-8H2,1-3H3;3*1H4
InChIKeyJRCCMXLMMCFQFT-UHFFFAOYSA-N
MW398.72 g/mol
LogP4.55
Rot. Bonds1

About N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane

N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane (PubChem CID 158998902) has the molecular formula C24H54N4 and a molecular weight of 398.72 g/mol. Its IUPAC name is N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane.

Molecular Properties

Compound NameN-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane
PubChem CID158998902
Molecular FormulaC24H54N4
Molecular Weight398.72 g/mol
Exact Mass398.43
IUPAC NameN-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane
SMILESC.C.C.CC(C)(C)N1CCN2CCC1C2.CC(C)(C)NC1CN2CCC1CC2
InChIInChI=1S/C11H22N2.C10H20N2.3CH4/c1-11(2,3)12-10-8-13-6-4-9(10)5-7-13;1-10(2,3)12-7-6-11-5-4-9(12)8-11;;;/h9-10,12H,4-8H2,1-3H3;9H,4-8H2,1-3H3;3*1H4
InChIKeyJRCCMXLMMCFQFT-UHFFFAOYSA-N
XLogP4.55
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane?
The IUPAC name of N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane (CID 158998902) is N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane.
What is the SMILES notation for N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane?
The canonical SMILES for N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane is C.C.C.CC(C)(C)N1CCN2CCC1C2.CC(C)(C)NC1CN2CCC1CC2.
What is the InChIKey of N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane?
The InChIKey is JRCCMXLMMCFQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.C10H20N2.3CH4/c1-11(2,3)12-10-8-13-6-4-9(10)5-7-13;1-10(2,3)12-7-6-11-5-4-9(12)8-11;;;/h9-10,12H,4-8H2,1-3H3;9H,4-8H2,1-3H3;3*1H4.
What are the key properties of N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane?
N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane has a molecular weight of 398.72 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane is sourced from PubChem (CID 158998902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).