3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine

C8H15NO3 — CID 116986817

IUPAC3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESNCCCC12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-6,9H2
InChIKeyRFCDGROGKYHAKE-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.07
Rot. Bonds3

About 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine

3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (PubChem CID 116986817) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
PubChem CID116986817
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESNCCCC12OCC(CO1)CO2
InChIInChI=1S/C8H15NO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-6,9H2
InChIKeyRFCDGROGKYHAKE-UHFFFAOYSA-N
XLogP0.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (CID 116986817) is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.
What is the SMILES notation for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The canonical SMILES for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is NCCCC12OCC(CO1)CO2.
What is the InChIKey of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The InChIKey is RFCDGROGKYHAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-6,9H2.
What are the key properties of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
3-(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, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is sourced from PubChem (CID 116986817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).