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

C10H19NO3 — CID 116986959

IUPAC3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC(CCN)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-8(3-4-11)10-12-5-9(2,6-13-10)7-14-10/h8H,3-7,11H2,1-2H3
InChIKeyAWGHQNFCVZABOD-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.71
Rot. Bonds3

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

3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 116986959) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound Name3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID116986959
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCC(CCN)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-8(3-4-11)10-12-5-9(2,6-13-10)7-14-10/h8H,3-7,11H2,1-2H3
InChIKeyAWGHQNFCVZABOD-UHFFFAOYSA-N
XLogP0.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 116986959) is 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CC(CCN)C12OCC(C)(CO1)CO2.
What is the InChIKey of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is AWGHQNFCVZABOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(3-4-11)10-12-5-9(2,6-13-10)7-14-10/h8H,3-7,11H2,1-2H3.
What are the key properties of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 201.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 116986959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).