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

C7H13NO3 — CID 116986811

IUPAC2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESNCCC12OCC(CO1)CO2
InChIInChI=1S/C7H13NO3/c8-2-1-7-9-3-6(4-10-7)5-11-7/h6H,1-5,8H2
InChIKeyCDGUPBZTSAZVTE-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.32
Rot. Bonds2

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

2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (PubChem CID 116986811) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
PubChem CID116986811
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESNCCC12OCC(CO1)CO2
InChIInChI=1S/C7H13NO3/c8-2-1-7-9-3-6(4-10-7)5-11-7/h6H,1-5,8H2
InChIKeyCDGUPBZTSAZVTE-UHFFFAOYSA-N
XLogP-0.32
TPSA53.71 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 ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-Dimethyl-1,3-dioxan-5-yl)methanamine
CID 68789457
(1,3-Dioxan-5-yl)methanamine
CID 19104289
2,6,7-Trioxabicyclo[2.2.2]octan-3-amine
CID 163790059
2,6,7-Trioxabicyclo[2.2.2]octan-1-ylmethanamine
CID 116986807
1-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986809
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
1-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
CID 116986814
2-Methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986815
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986817
[3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
CID 116986921
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986925

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (CID 116986811) is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.
What is the SMILES notation for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The canonical SMILES for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine is NCCC12OCC(CO1)CO2.
What is the InChIKey of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The InChIKey is CDGUPBZTSAZVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c8-2-1-7-9-3-6(4-10-7)5-11-7/h6H,1-5,8H2.
What are the key properties of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine has a molecular weight of 159.18 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine is sourced from PubChem (CID 116986811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).