3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane

C16H31N3 — CID 64944670

IUPAC3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCC(C)CC1CN(C2CN3CCC2CC3)CCCN1
InChIInChI=1S/C16H31N3/c1-13(2)10-15-11-19(7-3-6-17-15)16-12-18-8-4-14(16)5-9-18/h13-17H,3-12H2,1-2H3
InChIKeyHOBKDDIGPNETHB-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.79
Rot. Bonds3

About 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane

3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 64944670) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID64944670
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCC(C)CC1CN(C2CN3CCC2CC3)CCCN1
InChIInChI=1S/C16H31N3/c1-13(2)10-15-11-19(7-3-6-17-15)16-12-18-8-4-14(16)5-9-18/h13-17H,3-12H2,1-2H3
InChIKeyHOBKDDIGPNETHB-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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
1-(1,3-dimethylpiperidin-4-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 114506173
1-(4-methylcyclohexyl)-3-(2-methylpropyl)-1,4-diazepane
CID 64942540
3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 64945073
1-(1-methylpiperidin-3-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 64944792
1-(2,3-dimethylcyclohexyl)-3-(2-methylpropyl)piperazine
CID 64924428
1-cyclohexyl-3-(2-methylpropyl)piperazine
CID 64924419
3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 54973083
1-(1-cyclopentylethyl)-3-(2-methylpropyl)piperazine
CID 64953833
1-(1-cyclopropylethyl)-3-(2-methylpropyl)piperazine
CID 64926832
1-hexan-3-yl-3-(2-methylpropyl)-1,4-diazepane
CID 64950940
1-(3-methylpentan-2-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943811

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane (CID 64944670) is 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane is CC(C)CC1CN(C2CN3CCC2CC3)CCCN1.
What is the InChIKey of 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is HOBKDDIGPNETHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-13(2)10-15-11-19(7-3-6-17-15)16-12-18-8-4-14(16)5-9-18/h13-17H,3-12H2,1-2H3.
What are the key properties of 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane?
3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 265.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 64944670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).