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

C13H16ClN3O — CID 55202025

IUPAC1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1nc(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3O/c1-2-11(15)8-13-16-12(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3
InChIKeyGVTQIUORJJNDII-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.59
Rot. Bonds5

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

1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 55202025) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID55202025
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1nc(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3O/c1-2-11(15)8-13-16-12(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3
InChIKeyGVTQIUORJJNDII-UHFFFAOYSA-N
XLogP2.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 55202025) is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(N)Cc1nc(Cc2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is GVTQIUORJJNDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-11(15)8-13-16-12(17-18-13)7-9-3-5-10(14)6-4-9/h3-6,11H,2,7-8,15H2,1H3.
What are the key properties of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 265.74 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 55202025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).