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

C7H13NO3 — CID 116986808

IUPACN-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
SMILESCNCC12OCC(CO1)CO2
InChIInChI=1S/C7H13NO3/c1-8-5-7-9-2-6(3-10-7)4-11-7/h6,8H,2-5H2,1H3
InChIKeyVUVYCMZMCWWJHO-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.45
Rot. Bonds2

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

N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine (PubChem CID 116986808) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
PubChem CID116986808
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC NameN-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
SMILESCNCC12OCC(CO1)CO2
InChIInChI=1S/C7H13NO3/c1-8-5-7-9-2-6(3-10-7)4-11-7/h6,8H,2-5H2,1H3
InChIKeyVUVYCMZMCWWJHO-UHFFFAOYSA-N
XLogP-0.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The IUPAC name of N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine (CID 116986808) is N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The canonical SMILES for N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine is CNCC12OCC(CO1)CO2.
What is the InChIKey of N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
The InChIKey is VUVYCMZMCWWJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-8-5-7-9-2-6(3-10-7)4-11-7/h6,8H,2-5H2,1H3.
What are the key properties of N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine?
N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine has a molecular weight of 159.18 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine is sourced from PubChem (CID 116986808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).