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

C14H18BrN3O — CID 107916283

IUPAC2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1nc(-c2ccc(C)c(Br)c2)no1
InChIInChI=1S/C14H18BrN3O/c1-4-16-8-10(3)14-17-13(18-19-14)11-6-5-9(2)12(15)7-11/h5-7,10,16H,4,8H2,1-3H3
InChIKeyDLWVAEMFGMXBBA-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.52
Rot. Bonds5

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

2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine (PubChem CID 107916283) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
PubChem CID107916283
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1nc(-c2ccc(C)c(Br)c2)no1
InChIInChI=1S/C14H18BrN3O/c1-4-16-8-10(3)14-17-13(18-19-14)11-6-5-9(2)12(15)7-11/h5-7,10,16H,4,8H2,1-3H3
InChIKeyDLWVAEMFGMXBBA-UHFFFAOYSA-N
XLogP3.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The IUPAC name of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine (CID 107916283) is 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine is CCNCC(C)c1nc(-c2ccc(C)c(Br)c2)no1.
What is the InChIKey of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The InChIKey is DLWVAEMFGMXBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-16-8-10(3)14-17-13(18-19-14)11-6-5-9(2)12(15)7-11/h5-7,10,16H,4,8H2,1-3H3.
What are the key properties of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 107916283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).