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

C13H16BrN3O — CID 61323620

IUPAC1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1noc(-c2ccccc2Br)n1
InChIInChI=1S/C13H16BrN3O/c1-13(2,3)10(15)11-16-12(18-17-11)8-6-4-5-7-9(8)14/h4-7,10H,15H2,1-3H3
InChIKeyBKSXABAHXFKEMX-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.55
Rot. Bonds2

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

1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine (PubChem CID 61323620) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
PubChem CID61323620
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1noc(-c2ccccc2Br)n1
InChIInChI=1S/C13H16BrN3O/c1-13(2,3)10(15)11-16-12(18-17-11)8-6-4-5-7-9(8)14/h4-7,10H,15H2,1-3H3
InChIKeyBKSXABAHXFKEMX-UHFFFAOYSA-N
XLogP3.55
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine (CID 61323620) is 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1noc(-c2ccccc2Br)n1.
What is the InChIKey of 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is BKSXABAHXFKEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-13(2,3)10(15)11-16-12(18-17-11)8-6-4-5-7-9(8)14/h4-7,10H,15H2,1-3H3.
What are the key properties of 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine?
1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 61323620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).