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

C21H42N4 — CID 158042639

IUPACN-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CCN2CCC1C2.CC(C)(C)NC1CN2CCC1CC2
InChIInChI=1S/C11H22N2.C10H20N2/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
InChIKeyFINNTIYDLOXXOF-UHFFFAOYSA-N
MW350.60 g/mol
LogP2.64
Rot. Bonds1

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

N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane (PubChem CID 158042639) has the molecular formula C21H42N4 and a molecular weight of 350.60 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.

Molecular Properties

Compound NameN-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane
PubChem CID158042639
Molecular FormulaC21H42N4
Molecular Weight350.60 g/mol
Exact Mass350.34
IUPAC NameN-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1CCN2CCC1C2.CC(C)(C)NC1CN2CCC1CC2
InChIInChI=1S/C11H22N2.C10H20N2/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
InChIKeyFINNTIYDLOXXOF-UHFFFAOYSA-N
XLogP2.64
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-Methyl-4-(piperidin-4-ylmethyl)piperazine;1-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazine
CID 142839730
N-methyl-1-[2-[4-[1-[[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-amine
CID 156403820
(3R)-N-[1-[(2R,4S)-4-(tert-butylamino)-2-methylpiperidin-1-yl]-2-methylpropan-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 156467789
1-(1,1-dimethylpiperidin-1-ium-4-yl)-4-methylpiperazine;1,1-dimethyl-4-pyrrolidin-1-ylpiperidin-1-ium;ethane;N,1,1-trimethylpiperidin-1-ium-4-amine
CID 156744045
N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;N-tert-butyl-1-ethylpiperidin-3-amine;N-tert-butyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 157154558
N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane
CID 157676338
1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;bis(1-tert-butyl-4-methylpiperidine);1-tert-butyl-4-propan-2-ylpiperazine;1-cyclohexyl-4-propan-2-ylpiperazine;N,N-diethyl-1-propan-2-ylpiperidin-4-amine;N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;1,4-di(propan-2-yl)piperazine;N,1-di(propan-2-yl)piperidin-4-amine;1-ethyl-4-propan-2-ylpiperazine;N-ethyl-1-propan-2-ylpiperidin-4-amine;1-(1-methylpiperidin-4-yl)-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine;N-methyl-1-propan-2-ylpiperidin-4-amine;tris(4-methyl-1-propan-2-ylpiperidine);tris(4-piperidin-1-yl-1-propan-2-ylpiperidine);1-propan-2-yl-4-pyrrolidin-1-ylpiperidine
CID 157731769
N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;methane
CID 158998902
1,3-Dimethylpiperazine;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;1-methylpiperazine;1,3,5-trimethylpiperazine
CID 159426087
1-methylpiperazine;pentakis(2-methylpropane);tris(piperidine);pyrrolidine;N,N,2-trimethylpropan-2-amine
CID 160101280
(2S)-2-methyl-1-propan-2-ylpiperidine;(2R)-2-methyl-1-propan-2-ylpiperidine;(3S)-3-methyl-1-propan-2-ylpiperidine;(3R)-3-methyl-1-propan-2-ylpiperidine;3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;1-propan-2-ylpiperidine
CID 160224539
1-Tert-butyl-4-methylpiperazine;1-tert-butylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine
CID 161106705

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?
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 (CID 158042639) is N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane.
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?
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 is 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?
The InChIKey is FINNTIYDLOXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.C10H20N2/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.
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?
N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane has a molecular weight of 350.60 g/mol, XLogP of 2.64, 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 is sourced from PubChem (CID 158042639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).