1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

C13H17BrN4O — CID 104635319

IUPAC1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C13H17BrN4O/c1-18(2)8-11(15)13-16-12(19-17-13)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,15H2,1-2H3
InChIKeyVRPNWVBYPOEEJF-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.98
Rot. Bonds5

About 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 104635319) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID104635319
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C13H17BrN4O/c1-18(2)8-11(15)13-16-12(19-17-13)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,15H2,1-2H3
InChIKeyVRPNWVBYPOEEJF-UHFFFAOYSA-N
XLogP1.98
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 104635319) is 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1noc(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VRPNWVBYPOEEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-18(2)8-11(15)13-16-12(19-17-13)7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,15H2,1-2H3.
What are the key properties of 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 325.21 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 104635319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).