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

C8H15NO3 — CID 116986814

IUPAC1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
SMILESCC(N)CC12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-6(9)2-8-10-3-7(4-11-8)5-12-8/h6-7H,2-5,9H2,1H3
InChIKeyVVWHYZFAJSIRCG-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.07
Rot. Bonds2

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

1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine (PubChem CID 116986814) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
PubChem CID116986814
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
SMILESCC(N)CC12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-6(9)2-8-10-3-7(4-11-8)5-12-8/h6-7H,2-5,9H2,1H3
InChIKeyVVWHYZFAJSIRCG-UHFFFAOYSA-N
XLogP0.07
TPSA53.71 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 ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethan-1-amine
CID 19091207
1-(2,2-Dimethyl-1,3-dioxan-5-yl)ethanamine
CID 91307380
(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
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
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
2-Methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986815
2-Methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
CID 116986816
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)butan-1-amine
CID 116986819

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
The IUPAC name of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine (CID 116986814) is 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine.
What is the SMILES notation for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
The canonical SMILES for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine is CC(N)CC12OCC(CO1)CO2.
What is the InChIKey of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
The InChIKey is VVWHYZFAJSIRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(9)2-8-10-3-7(4-11-8)5-12-8/h6-7H,2-5,9H2,1H3.
What are the key properties of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine?
1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine has a molecular weight of 173.21 g/mol, XLogP of 0.07, 2 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)propan-2-amine is sourced from PubChem (CID 116986814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).