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

C9H17NO3 — CID 116986952

IUPACN-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESCNCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-8-5-11-9(12-6-8,13-7-8)3-4-10-2/h10H,3-7H2,1-2H3
InChIKeyCDFTUWMZPHRJTJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.33
Rot. Bonds3

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

N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (PubChem CID 116986952) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
PubChem CID116986952
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESCNCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-8-5-11-9(12-6-8,13-7-8)3-4-10-2/h10H,3-7H2,1-2H3
InChIKeyCDFTUWMZPHRJTJ-UHFFFAOYSA-N
XLogP0.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2,2-Dimethyl-1,3-dioxan-5-yl)methyl](methyl)amine
CID 25223587
N-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]propan-1-amine
CID 141342670
N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986812
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986813
2-Methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986815
N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986818
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)azetidine
CID 116986828
N-methyl-1-[1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
CID 116986909
N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986928
N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986933
N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
CID 116986949
2-(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986951

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The IUPAC name of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (CID 116986952) is N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The canonical SMILES for N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine is CNCCC12OCC(C)(CO1)CO2.
What is the InChIKey of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The InChIKey is CDFTUWMZPHRJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8-5-11-9(12-6-8,13-7-8)3-4-10-2/h10H,3-7H2,1-2H3.
What are the key properties of N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine has a molecular weight of 187.24 g/mol, XLogP of 0.33, 3 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)ethanamine is sourced from PubChem (CID 116986952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).