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

C13H16ClN3O — CID 55201837

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3O/c1-9(15-2)3-8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3
InChIKeyOQTXEEZJIORVID-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.93
Rot. Bonds5

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

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 55201837) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID55201837
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C13H16ClN3O/c1-9(15-2)3-8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3
InChIKeyOQTXEEZJIORVID-UHFFFAOYSA-N
XLogP2.93
TPSA50.95 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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348620
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)propyl]propanamide
CID 120828775
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350438
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 63350389
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106523544
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94051750
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
N-methyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63839967
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 55201837) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CNC(C)CCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is OQTXEEZJIORVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(15-2)3-8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3.
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 265.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 55201837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).