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

C14H18BrN3O — CID 107915853

IUPAC4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(-c2ccc(C)c(Br)c2)no1
InChIInChI=1S/C14H18BrN3O/c1-9-4-6-11(8-12(9)15)14-17-13(19-18-14)7-5-10(2)16-3/h4,6,8,10,16H,5,7H2,1-3H3
InChIKeyIVQBULJRMPGQQT-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.35
Rot. Bonds5

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

4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 107915853) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID107915853
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCc1nc(-c2ccc(C)c(Br)c2)no1
InChIInChI=1S/C14H18BrN3O/c1-9-4-6-11(8-12(9)15)14-17-13(19-18-14)7-5-10(2)16-3/h4,6,8,10,16H,5,7H2,1-3H3
InChIKeyIVQBULJRMPGQQT-UHFFFAOYSA-N
XLogP3.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.35
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
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55201837
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104881027
N-methyl-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63839967

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 107915853) is 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CNC(C)CCc1nc(-c2ccc(C)c(Br)c2)no1.
What is the InChIKey of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is IVQBULJRMPGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9-4-6-11(8-12(9)15)14-17-13(19-18-14)7-5-10(2)16-3/h4,6,8,10,16H,5,7H2,1-3H3.
What are the key properties of 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 324.22 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 107915853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).