3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

C11H21NO3 — CID 116987060

IUPAC3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC(C)C(CN)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-8(2)9(4-12)11-13-5-10(3,6-14-11)7-15-11/h8-9H,4-7,12H2,1-3H3
InChIKeyNIWOSYDRGJSJRK-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.95
Rot. Bonds3

About 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 116987060) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID116987060
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC(C)C(CN)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-8(2)9(4-12)11-13-5-10(3,6-14-11)7-15-11/h8-9H,4-7,12H2,1-3H3
InChIKeyNIWOSYDRGJSJRK-UHFFFAOYSA-N
XLogP0.95
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 116987060) is 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CC(C)C(CN)C12OCC(C)(CO1)CO2.
What is the InChIKey of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is NIWOSYDRGJSJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)9(4-12)11-13-5-10(3,6-14-11)7-15-11/h8-9H,4-7,12H2,1-3H3.
What are the key properties of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 215.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 116987060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).