N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine

C8H15NO3 — CID 116986825

IUPACN-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine
SMILESCCNCC12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-2-9-6-8-10-3-7(4-11-8)5-12-8/h7,9H,2-6H2,1H3
InChIKeyIOBSZFGBENIBAI-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.06
Rot. Bonds3

About N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine

N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine (PubChem CID 116986825) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine
PubChem CID116986825
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine
SMILESCCNCC12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-2-9-6-8-10-3-7(4-11-8)5-12-8/h7,9H,2-6H2,1H3
InChIKeyIOBSZFGBENIBAI-UHFFFAOYSA-N
XLogP-0.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine?
The IUPAC name of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine (CID 116986825) is N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine.
What is the SMILES notation for N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine?
The canonical SMILES for N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine is CCNCC12OCC(CO1)CO2.
What is the InChIKey of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine?
The InChIKey is IOBSZFGBENIBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-9-6-8-10-3-7(4-11-8)5-12-8/h7,9H,2-6H2,1H3.
What are the key properties of N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine?
N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine has a molecular weight of 173.21 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)ethanamine is sourced from PubChem (CID 116986825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).