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

C13H16ClN3O — CID 63195096

IUPAC1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C13H16ClN3O/c1-3-4-11(15)12-16-13(18-17-12)9-6-5-8(2)10(14)7-9/h5-7,11H,3-4,15H2,1-2H3
InChIKeyUYQUJUZCHIOKDG-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.50
Rot. Bonds4

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

1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 63195096) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID63195096
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C13H16ClN3O/c1-3-4-11(15)12-16-13(18-17-12)9-6-5-8(2)10(14)7-9/h5-7,11H,3-4,15H2,1-2H3
InChIKeyUYQUJUZCHIOKDG-UHFFFAOYSA-N
XLogP3.50
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 63195096) is 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is UYQUJUZCHIOKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-4-11(15)12-16-13(18-17-12)9-6-5-8(2)10(14)7-9/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 265.74 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 63195096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).