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

C12H14BrN3O — CID 63348158

IUPAC4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)CCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3O/c1-8(14)5-6-11-15-12(16-17-11)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6,14H2,1H3
InChIKeyYZRRFBAJENELMW-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.78
Rot. Bonds4

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

4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63348158) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63348158
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)CCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C12H14BrN3O/c1-8(14)5-6-11-15-12(16-17-11)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6,14H2,1H3
InChIKeyYZRRFBAJENELMW-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

3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63347367
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43150823
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348390

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63348158) is 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(N)CCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is YZRRFBAJENELMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(14)5-6-11-15-12(16-17-11)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6,14H2,1H3.
What are the key properties of 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
4-[3-(3-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 4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63348158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).