1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine

C15H21BrN4O — CID 104635578

IUPAC1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CC(N)c1noc(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C15H21BrN4O/c1-4-20(5-2)9-13(17)14-18-15(21-19-14)11-7-6-10(3)12(16)8-11/h6-8,13H,4-5,9,17H2,1-3H3
InChIKeyVFOLOVPXRURKOX-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.15
Rot. Bonds6

About 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine

1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 104635578) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID104635578
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CC(N)c1noc(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C15H21BrN4O/c1-4-20(5-2)9-13(17)14-18-15(21-19-14)11-7-6-10(3)12(16)8-11/h6-8,13H,4-5,9,17H2,1-3H3
InChIKeyVFOLOVPXRURKOX-UHFFFAOYSA-N
XLogP3.15
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N',N'-diethyl-1-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635568
N',N'-diethyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635435
1-[5-(5-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635460
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81476585
N',N'-diethyl-1-(5-pyridazin-4-yl-1,2,4-oxadiazol-3-yl)ethane-1,2-diamine
CID 104672221
1-[5-(2,6-dimethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635449
1-[5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635621
1-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635622
N',N'-diethyl-1-[5-(5-ethylfuran-2-yl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635674
1-[5-(3-chloro-4-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 103405257
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 107992698
1-[5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 102802227

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine (CID 104635578) is 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CC(N)c1noc(-c2ccc(C)c(Br)c2)n1.
What is the InChIKey of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is VFOLOVPXRURKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-4-20(5-2)9-13(17)14-18-15(21-19-14)11-7-6-10(3)12(16)8-11/h6-8,13H,4-5,9,17H2,1-3H3.
What are the key properties of 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine?
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 353.26 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 104635578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).