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

C13H16BrN3O — CID 61325629

IUPAC1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C13H16BrN3O/c1-3-4-11(15)12-16-13(18-17-12)10-6-5-9(14)7-8(10)2/h5-7,11H,3-4,15H2,1-2H3
InChIKeyASRFLQFQISNXCX-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.61
Rot. Bonds4

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

1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 61325629) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID61325629
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2ccc(Br)cc2C)n1
InChIInChI=1S/C13H16BrN3O/c1-3-4-11(15)12-16-13(18-17-12)10-6-5-9(14)7-8(10)2/h5-7,11H,3-4,15H2,1-2H3
InChIKeyASRFLQFQISNXCX-UHFFFAOYSA-N
XLogP3.61
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Bromophenyl)-3-phenyl-1,2,4-oxadiazole
CID 877112
(5-Phenyl-1,2,4-oxadiazol-3-yl)methanamine
CID 6484154
N-[(3-Bromophenyl)methyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carboxamide
CID 83278386
5-(4-bromophenyl)-N-hydroxy-1,2,4-oxadiazole-3-carboxamide
CID 127025940
3-(4-Bromophenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 887487
1-(5-Phenyl-1,2,4-oxadiazol-3-yl)ethan-1-amine
CID 61323561
2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzyl bromide
CID 24229503
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-hydroxyacetamide
CID 172444887
1-(4-Bromobenzoyl)-4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidine
CID 53121788
3,5-Bis(4-bromophenyl)-1,2,4-oxadiazole
CID 1121856
5-(2-Bromophenyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 5222893
2-(5-Phenyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 12551363

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 61325629) is 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(-c2ccc(Br)cc2C)n1.
What is the InChIKey of 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is ASRFLQFQISNXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-4-11(15)12-16-13(18-17-12)10-6-5-9(14)7-8(10)2/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 61325629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).