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

C15H19N3O — CID 64985646

IUPAC3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(C2Cc3ccccc32)no1)C(C)N
InChIInChI=1S/C15H19N3O/c1-3-11(9(2)16)15-17-14(18-19-15)13-8-10-6-4-5-7-12(10)13/h4-7,9,11,13H,3,8,16H2,1-2H3
InChIKeyFMGNVJHEPUENEV-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.60
Rot. Bonds4

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

3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 64985646) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID64985646
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(C2Cc3ccccc32)no1)C(C)N
InChIInChI=1S/C15H19N3O/c1-3-11(9(2)16)15-17-14(18-19-15)13-8-10-6-4-5-7-12(10)13/h4-7,9,11,13H,3,8,16H2,1-2H3
InChIKeyFMGNVJHEPUENEV-UHFFFAOYSA-N
XLogP2.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350305
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 64981821
(1S,2S)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900130
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 64985759
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 64986127
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900106
1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 65408598
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901605
(1R)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565328
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55174707
(1R)-1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894658
(1R)-1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899514

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 64985646) is 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCC(c1nc(C2Cc3ccccc32)no1)C(C)N.
What is the InChIKey of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is FMGNVJHEPUENEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-3-11(9(2)16)15-17-14(18-19-15)13-8-10-6-4-5-7-12(10)13/h4-7,9,11,13H,3,8,16H2,1-2H3.
What are the key properties of 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 257.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 64985646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).