2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine

C6H11NO3 — CID 116986807

IUPAC2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine
SMILESNCC12OCC(CO1)CO2
InChIInChI=1S/C6H11NO3/c7-4-6-8-1-5(2-9-6)3-10-6/h5H,1-4,7H2
InChIKeyHKPPHTGDQRQDRT-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.71
Rot. Bonds1

About 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine

2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine (PubChem CID 116986807) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine.

Molecular Properties

Compound Name2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine
PubChem CID116986807
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine
SMILESNCC12OCC(CO1)CO2
InChIInChI=1S/C6H11NO3/c7-4-6-8-1-5(2-9-6)3-10-6/h5H,1-4,7H2
InChIKeyHKPPHTGDQRQDRT-UHFFFAOYSA-N
XLogP-0.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
CID 12167525
(2,5-Dimethyl-1,3-dioxan-2-yl)methanamine
CID 81654362
N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
CID 116986808
1-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986809
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986811
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986813

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine?
The IUPAC name of 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine (CID 116986807) is 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine.
What is the SMILES notation for 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine?
The canonical SMILES for 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine is NCC12OCC(CO1)CO2.
What is the InChIKey of 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine?
The InChIKey is HKPPHTGDQRQDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c7-4-6-8-1-5(2-9-6)3-10-6/h5H,1-4,7H2.
What are the key properties of 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine?
2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine has a molecular weight of 145.16 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethanamine is sourced from PubChem (CID 116986807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).