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

C12H14BrN3O — CID 63348856

IUPAC1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H14BrN3O/c1-2-10(14)7-11-15-12(16-17-11)8-3-5-9(13)6-4-8/h3-6,10H,2,7,14H2,1H3
InChIKeyOUMWPNMQXWWKID-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.78
Rot. Bonds4

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

1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63348856) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63348856
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(N)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C12H14BrN3O/c1-2-10(14)7-11-15-12(16-17-11)8-3-5-9(13)6-4-8/h3-6,10H,2,7,14H2,1H3
InChIKeyOUMWPNMQXWWKID-UHFFFAOYSA-N
XLogP2.78
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62826780
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348432
3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
CID 90311133
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106523914
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344754
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-2-amine
CID 107916218
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-amine
CID 66231056
1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 55202613
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81312269
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350731
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63348856) is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(N)Cc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is OUMWPNMQXWWKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-2-10(14)7-11-15-12(16-17-11)8-3-5-9(13)6-4-8/h3-6,10H,2,7,14H2,1H3.
What are the key properties of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 296.17 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63348856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).