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

C12H14ClN3O — CID 61325011

IUPAC1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H14ClN3O/c1-2-3-10(14)11-15-12(17-16-11)8-4-6-9(13)7-5-8/h4-7,10H,2-3,14H2,1H3
InChIKeyDCGFVCHMKBARHK-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.19
Rot. Bonds4

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

1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 61325011) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID61325011
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H14ClN3O/c1-2-3-10(14)11-15-12(17-16-11)8-4-6-9(13)7-5-8/h4-7,10H,2-3,14H2,1H3
InChIKeyDCGFVCHMKBARHK-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 61325011) is 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is DCGFVCHMKBARHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-3-10(14)11-15-12(17-16-11)8-4-6-9(13)7-5-8/h4-7,10H,2-3,14H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 251.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 61325011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).