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

C12H14BrN3O — CID 104881000

IUPAC1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCc1ccc(-c2noc(CC(C)N)n2)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-7-3-4-9(6-10(7)13)12-15-11(17-16-12)5-8(2)14/h3-4,6,8H,5,14H2,1-2H3
InChIKeyMKNZVHUSCBUASK-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.70
Rot. Bonds3

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

1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 104881000) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID104881000
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCc1ccc(-c2noc(CC(C)N)n2)cc1Br
InChIInChI=1S/C12H14BrN3O/c1-7-3-4-9(6-10(7)13)12-15-11(17-16-12)5-8(2)14/h3-4,6,8H,5,14H2,1-2H3
InChIKeyMKNZVHUSCBUASK-UHFFFAOYSA-N
XLogP2.70
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
CID 107916218
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 107915804
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 107915853
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107915745
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104881027

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 104881000) is 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is Cc1ccc(-c2noc(CC(C)N)n2)cc1Br.
What is the InChIKey of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is MKNZVHUSCBUASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7-3-4-9(6-10(7)13)12-15-11(17-16-12)5-8(2)14/h3-4,6,8H,5,14H2,1-2H3.
What are the key properties of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 296.17 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 104881000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).