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

C13H16BrN3O2 — CID 61325634

IUPAC1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C13H16BrN3O2/c1-3-4-11(15)12-16-13(19-17-12)9-7-8(18-2)5-6-10(9)14/h5-7,11H,3-4,15H2,1-2H3
InChIKeyKUGITBBPDYEFJM-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.31
Rot. Bonds5

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

1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (PubChem CID 61325634) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
PubChem CID61325634
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
SMILESCCCC(N)c1noc(-c2cc(OC)ccc2Br)n1
InChIInChI=1S/C13H16BrN3O2/c1-3-4-11(15)12-16-13(19-17-12)9-7-8(18-2)5-6-10(9)14/h5-7,11H,3-4,15H2,1-2H3
InChIKeyKUGITBBPDYEFJM-UHFFFAOYSA-N
XLogP3.31
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325628
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634100
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61324822
1-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325221
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325629
1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 114375359
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 107992698
2-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 55065618
1-[5-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633813
1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61326456
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61324401

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine (CID 61325634) is 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is CCCC(N)c1noc(-c2cc(OC)ccc2Br)n1.
What is the InChIKey of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
The InChIKey is KUGITBBPDYEFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-4-11(15)12-16-13(19-17-12)9-7-8(18-2)5-6-10(9)14/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine?
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine has a molecular weight of 326.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine is sourced from PubChem (CID 61325634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).