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

C11H21NO3 — CID 116987066

IUPACN-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CNC)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-4-9(5-12-3)11-13-6-10(2,7-14-11)8-15-11/h9,12H,4-8H2,1-3H3
InChIKeyDZLJDEINTWGRFH-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.97
Rot. Bonds4

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

N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 116987066) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID116987066
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC NameN-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CNC)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-4-9(5-12-3)11-13-6-10(2,7-14-11)8-15-11/h9,12H,4-8H2,1-3H3
InChIKeyDZLJDEINTWGRFH-UHFFFAOYSA-N
XLogP0.97
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 116987066) is N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CCC(CNC)C12OCC(C)(CO1)CO2.
What is the InChIKey of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is DZLJDEINTWGRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-9(5-12-3)11-13-6-10(2,7-14-11)8-15-11/h9,12H,4-8H2,1-3H3.
What are the key properties of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
N-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 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 116987066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).