(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine

C8H15NO3 — CID 91623748

IUPAC(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
SMILESCCC12COC(CN)(OC1)OC2
InChIInChI=1S/C8H15NO3/c1-2-7-4-10-8(3-9,11-5-7)12-6-7/h2-6,9H2,1H3
InChIKeyDKGFOVMZYHTIFR-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.07
Rot. Bonds2

About (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine

(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine (PubChem CID 91623748) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine.

Molecular Properties

Compound Name(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
PubChem CID91623748
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
SMILESCCC12COC(CN)(OC1)OC2
InChIInChI=1S/C8H15NO3/c1-2-7-4-10-8(3-9,11-5-7)12-6-7/h2-6,9H2,1H3
InChIKeyDKGFOVMZYHTIFR-UHFFFAOYSA-N
XLogP0.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The IUPAC name of (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine (CID 91623748) is (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine.
What is the SMILES notation for (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The canonical SMILES for (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine is CCC12COC(CN)(OC1)OC2.
What is the InChIKey of (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The InChIKey is DKGFOVMZYHTIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-7-4-10-8(3-9,11-5-7)12-6-7/h2-6,9H2,1H3.
What are the key properties of (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine has a molecular weight of 173.21 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine is sourced from PubChem (CID 91623748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).