2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine

C13H16Cl2N4O — CID 115430637

IUPAC2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(-c2ncc(Cl)cc2Cl)no1
InChIInChI=1S/C13H16Cl2N4O/c1-3-13(4-2,7-16)12-18-11(19-20-12)10-9(15)5-8(14)6-17-10/h5-6H,3-4,7,16H2,1-2H3
InChIKeyYFOXVPCCZLKYSE-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.45
Rot. Bonds5

About 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine

2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (PubChem CID 115430637) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
PubChem CID115430637
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC Name2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
SMILESCCC(CC)(CN)c1nc(-c2ncc(Cl)cc2Cl)no1
InChIInChI=1S/C13H16Cl2N4O/c1-3-13(4-2,7-16)12-18-11(19-20-12)10-9(15)5-8(14)6-17-10/h5-6H,3-4,7,16H2,1-2H3
InChIKeyYFOXVPCCZLKYSE-UHFFFAOYSA-N
XLogP3.45
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The IUPAC name of 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine (CID 115430637) is 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine.
What is the SMILES notation for 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The canonical SMILES for 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is CCC(CC)(CN)c1nc(-c2ncc(Cl)cc2Cl)no1.
What is the InChIKey of 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
The InChIKey is YFOXVPCCZLKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c1-3-13(4-2,7-16)12-18-11(19-20-12)10-9(15)5-8(14)6-17-10/h5-6H,3-4,7,16H2,1-2H3.
What are the key properties of 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine?
2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine has a molecular weight of 315.20 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine is sourced from PubChem (CID 115430637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).