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

C8H15NO3 — CID 116986949

IUPACN-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
SMILESCNCC12OCC(C)(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-7-4-10-8(3-9-2,11-5-7)12-6-7/h9H,3-6H2,1-2H3
InChIKeyLIYWCRKVBMGJSS-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.06
Rot. Bonds2

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

N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine (PubChem CID 116986949) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
PubChem CID116986949
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
SMILESCNCC12OCC(C)(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-7-4-10-8(3-9-2,11-5-7)12-6-7/h9H,3-6H2,1-2H3
InChIKeyLIYWCRKVBMGJSS-UHFFFAOYSA-N
XLogP-0.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The IUPAC name of N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine (CID 116986949) is N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine is CNCC12OCC(C)(CO1)CO2.
What is the InChIKey of N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The InChIKey is LIYWCRKVBMGJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7-4-10-8(3-9-2,11-5-7)12-6-7/h9H,3-6H2,1-2H3.
What are the key properties of N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine has a molecular weight of 173.21 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine is sourced from PubChem (CID 116986949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).