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

C7H13NO3 — CID 116986809

IUPAC1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESCC(N)C12OCC(CO1)CO2
InChIInChI=1S/C7H13NO3/c1-5(8)7-9-2-6(3-10-7)4-11-7/h5-6H,2-4,8H2,1H3
InChIKeyIJAGYMSEWLWIGG-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.32
Rot. Bonds1

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

1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (PubChem CID 116986809) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.

Molecular Properties

Compound Name1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
PubChem CID116986809
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESCC(N)C12OCC(CO1)CO2
InChIInChI=1S/C7H13NO3/c1-5(8)7-9-2-6(3-10-7)4-11-7/h5-6H,2-4,8H2,1H3
InChIKeyIJAGYMSEWLWIGG-UHFFFAOYSA-N
XLogP-0.32
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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

1-Methyl-2,6,7-trioxabicyclo(2.2.2)octan-4-amine
CID 55290566
(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
CID 12167525
trans 2-Isopropyl-[1,3]dioxan-5-ylamine
CID 17948443
1-(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethan-1-amine
CID 19091207
1-Ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine
CID 86078485
9-Methyl-1,5,7,11-tetraoxaspiro[5.5]undecan-3-amine
CID 129057700
(1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 25191157
(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 25194196
2,6,7-Trioxabicyclo[2.2.2]octan-1-ylmethanamine
CID 116986807
N-methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanamine
CID 116986808
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
CID 116986810
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986811

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The IUPAC name of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (CID 116986809) is 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.
What is the SMILES notation for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The canonical SMILES for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine is CC(N)C12OCC(CO1)CO2.
What is the InChIKey of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The InChIKey is IJAGYMSEWLWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(8)7-9-2-6(3-10-7)4-11-7/h5-6H,2-4,8H2,1H3.
What are the key properties of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine has a molecular weight of 159.18 g/mol, XLogP of -0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine is sourced from PubChem (CID 116986809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).