2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine

C8H15NO3 — CID 116986810

IUPAC2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
SMILESCC(C)(N)C12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-7(2,9)8-10-3-6(4-11-8)5-12-8/h6H,3-5,9H2,1-2H3
InChIKeyJKWYNGSXOZKDQU-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.07
Rot. Bonds1

About 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine

2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine (PubChem CID 116986810) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine.

Molecular Properties

Compound Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
PubChem CID116986810
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
SMILESCC(C)(N)C12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-7(2,9)8-10-3-6(4-11-8)5-12-8/h6H,3-5,9H2,1-2H3
InChIKeyJKWYNGSXOZKDQU-UHFFFAOYSA-N
XLogP0.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
The IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine (CID 116986810) is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine.
What is the SMILES notation for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
The canonical SMILES for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine is CC(C)(N)C12OCC(CO1)CO2.
What is the InChIKey of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
The InChIKey is JKWYNGSXOZKDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(2,9)8-10-3-6(4-11-8)5-12-8/h6H,3-5,9H2,1-2H3.
What are the key properties of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine has a molecular weight of 173.21 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine is sourced from PubChem (CID 116986810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).