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

C10H19NO3 — CID 116986958

IUPACN-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCNCCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-9-6-12-10(13-7-9,14-8-9)4-3-5-11-2/h11H,3-8H2,1-2H3
InChIKeyAMUKHRGVLPIQIG-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.72
Rot. Bonds4

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

N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (PubChem CID 116986958) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
PubChem CID116986958
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC NameN-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCNCCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-9-6-12-10(13-7-9,14-8-9)4-3-5-11-2/h11H,3-8H2,1-2H3
InChIKeyAMUKHRGVLPIQIG-UHFFFAOYSA-N
XLogP0.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (CID 116986958) is N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is CNCCCC12OCC(C)(CO1)CO2.
What is the InChIKey of N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The InChIKey is AMUKHRGVLPIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-9-6-12-10(13-7-9,14-8-9)4-3-5-11-2/h11H,3-8H2,1-2H3.
What are the key properties of N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine has a molecular weight of 201.27 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is sourced from PubChem (CID 116986958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).