3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H14ClN3O — CID 80539787

IUPAC3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O/c1-8(6-7-14)12-15-11(16-17-12)9-4-2-3-5-10(9)13/h2-5,8H,6-7,14H2,1H3
InChIKeySTZUANVFUQAPLP-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.84
Rot. Bonds4

About 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 80539787) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID80539787
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CCN)c1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C12H14ClN3O/c1-8(6-7-14)12-15-11(16-17-12)9-4-2-3-5-10(9)13/h2-5,8H,6-7,14H2,1H3
InChIKeySTZUANVFUQAPLP-UHFFFAOYSA-N
XLogP2.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 80539787) is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(CCN)c1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is STZUANVFUQAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(6-7-14)12-15-11(16-17-12)9-4-2-3-5-10(9)13/h2-5,8H,6-7,14H2,1H3.
What are the key properties of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 251.72 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 80539787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).