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

C13H16BrN3O — CID 112751512

IUPAC3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCc1ccc(Br)cc1-c1noc(C(C)CCN)n1
InChIInChI=1S/C13H16BrN3O/c1-8-3-4-10(14)7-11(8)12-16-13(18-17-12)9(2)5-6-15/h3-4,7,9H,5-6,15H2,1-2H3
InChIKeyNRECNHNWYRLMAH-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.26
Rot. Bonds4

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

3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 112751512) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID112751512
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCc1ccc(Br)cc1-c1noc(C(C)CCN)n1
InChIInChI=1S/C13H16BrN3O/c1-8-3-4-10(14)7-11(8)12-16-13(18-17-12)9(2)5-6-15/h3-4,7,9H,5-6,15H2,1-2H3
InChIKeyNRECNHNWYRLMAH-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344
6-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 103083259
3-[3-(4-methylquinolin-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 114754512
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539787
3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine
CID 116898221
6-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65286212
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
(2S)-2-amino-2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103083198
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107537285

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 112751512) is 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is Cc1ccc(Br)cc1-c1noc(C(C)CCN)n1.
What is the InChIKey of 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is NRECNHNWYRLMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-8-3-4-10(14)7-11(8)12-16-13(18-17-12)9(2)5-6-15/h3-4,7,9H,5-6,15H2,1-2H3.
What are the key properties of 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 112751512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).