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

C13H16BrN3O2 — CID 61324822

IUPAC1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(Br)c(-c2nc(C(N)C(C)C)no2)c1
InChIInChI=1S/C13H16BrN3O2/c1-7(2)11(15)12-16-13(19-17-12)9-6-8(18-3)4-5-10(9)14/h4-7,11H,15H2,1-3H3
InChIKeyHVTDTWIZWFWGKI-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.16
Rot. Bonds4

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

1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (PubChem CID 61324822) 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]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
PubChem CID61324822
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(Br)c(-c2nc(C(N)C(C)C)no2)c1
InChIInChI=1S/C13H16BrN3O2/c1-7(2)11(15)12-16-13(19-17-12)9-6-8(18-3)4-5-10(9)14/h4-7,11H,15H2,1-3H3
InChIKeyHVTDTWIZWFWGKI-UHFFFAOYSA-N
XLogP3.16
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (CID 61324822) is 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine is COc1ccc(Br)c(-c2nc(C(N)C(C)C)no2)c1.
What is the InChIKey of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The InChIKey is HVTDTWIZWFWGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-7(2)11(15)12-16-13(19-17-12)9-6-8(18-3)4-5-10(9)14/h4-7,11H,15H2,1-3H3.
What are the key properties of 1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 326.19 g/mol, XLogP of 3.16, 4 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]-2-methylpropan-1-amine is sourced from PubChem (CID 61324822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).