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

C8H15NO3 — CID 116986813

IUPAC2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCC(CN)C12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-6(2-9)8-10-3-7(4-11-8)5-12-8/h6-7H,2-5,9H2,1H3
InChIKeyPTPFJKMNBDZADF-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.07
Rot. Bonds2

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

2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (PubChem CID 116986813) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.

Molecular Properties

Compound Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
PubChem CID116986813
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCC(CN)C12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-6(2-9)8-10-3-7(4-11-8)5-12-8/h6-7H,2-5,9H2,1H3
InChIKeyPTPFJKMNBDZADF-UHFFFAOYSA-N
XLogP-0.07
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 ≤ 5-0.07
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
(2,2-Dimethyl-1,3-dioxan-5-yl)methanamine;ethane
CID 144242559
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
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
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)butan-1-amine
CID 116986819
2-Methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986820

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (CID 116986813) is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.
What is the SMILES notation for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The canonical SMILES for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is CC(CN)C12OCC(CO1)CO2.
What is the InChIKey of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The InChIKey is PTPFJKMNBDZADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(2-9)8-10-3-7(4-11-8)5-12-8/h6-7H,2-5,9H2,1H3.
What are the key properties of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-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 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is sourced from PubChem (CID 116986813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).