1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C13H15N3O — CID 64981821

IUPAC1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCC(N)c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C13H15N3O/c1-2-11(14)13-15-12(16-17-13)10-7-8-5-3-4-6-9(8)10/h3-6,10-11H,2,7,14H2,1H3
InChIKeyKJZROOMIXIDLJL-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.17
Rot. Bonds3

About 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine

1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 64981821) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID64981821
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCC(N)c1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C13H15N3O/c1-2-11(14)13-15-12(16-17-13)10-7-8-5-3-4-6-9(8)10/h3-6,10-11H,2,7,14H2,1H3
InChIKeyKJZROOMIXIDLJL-UHFFFAOYSA-N
XLogP2.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 64981821) is 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CCC(N)c1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is KJZROOMIXIDLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-11(14)13-15-12(16-17-13)10-7-8-5-3-4-6-9(8)10/h3-6,10-11H,2,7,14H2,1H3.
What are the key properties of 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 229.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 64981821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).