3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane

C9H18N2 — CID 176842283

IUPAC3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane
SMILESCC(C)N1CN2CCC1CC2
InChIInChI=1S/C9H18N2/c1-8(2)11-7-10-5-3-9(11)4-6-10/h8-9H,3-7H2,1-2H3
InChIKeyYDGQZIDKIRQDSL-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.13
Rot. Bonds1

About 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane

3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane (PubChem CID 176842283) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane
PubChem CID176842283
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane
SMILESCC(C)N1CN2CCC1CC2
InChIInChI=1S/C9H18N2/c1-8(2)11-7-10-5-3-9(11)4-6-10/h8-9H,3-7H2,1-2H3
InChIKeyYDGQZIDKIRQDSL-UHFFFAOYSA-N
XLogP1.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane?
The IUPAC name of 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane (CID 176842283) is 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane?
The canonical SMILES for 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane is CC(C)N1CN2CCC1CC2.
What is the InChIKey of 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane?
The InChIKey is YDGQZIDKIRQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-8(2)11-7-10-5-3-9(11)4-6-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane?
3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane has a molecular weight of 154.26 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,3-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 176842283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).