3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane

C16H31N3 — CID 64945073

IUPAC3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CN(C2CN3CCC2CC3)CCCN1
InChIInChI=1S/C16H31N3/c1-16(2,3)15-12-19(8-4-7-17-15)14-11-18-9-5-13(14)6-10-18/h13-15,17H,4-12H2,1-3H3
InChIKeyQVJNHXVFKBGCHH-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.79
Rot. Bonds1

About 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane

3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 64945073) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID64945073
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CN(C2CN3CCC2CC3)CCCN1
InChIInChI=1S/C16H31N3/c1-16(2,3)15-12-19(8-4-7-17-15)14-11-18-9-5-13(14)6-10-18/h13-15,17H,4-12H2,1-3H3
InChIKeyQVJNHXVFKBGCHH-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 64944868
3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane
CID 64944670
3-(3-tert-butyl-1,4-diazepan-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 65470541
ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
CID 143122272
(3S)-3-tert-butyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 66523127
3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516811
3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 54973083
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethylpiperidin-4-amine
CID 81458352
2-tert-butylpyrrolidine;methane
CID 174978961
3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735
1-(1-azabicyclo[2.2.2]octan-3-yl)azetidin-3-amine
CID 65244845
1-[1-(1-azabicyclo[2.2.2]octan-3-yl)pyrrolidin-3-yl]ethanamine
CID 103975547

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane (CID 64945073) is 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane is CC(C)(C)C1CN(C2CN3CCC2CC3)CCCN1.
What is the InChIKey of 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is QVJNHXVFKBGCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-16(2,3)15-12-19(8-4-7-17-15)14-11-18-9-5-13(14)6-10-18/h13-15,17H,4-12H2,1-3H3.
What are the key properties of 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 265.44 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 64945073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).