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

C14H18BrN3O — CID 103083322

IUPAC2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H18BrN3O/c1-3-10(8-16)7-13-17-14(18-19-13)12-5-4-11(15)6-9(12)2/h4-6,10H,3,7-8,16H2,1-2H3
InChIKeyPTUBFYVXVWXGEF-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.33
Rot. Bonds5

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

2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 103083322) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID103083322
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2ccc(Br)cc2C)no1
InChIInChI=1S/C14H18BrN3O/c1-3-10(8-16)7-13-17-14(18-19-13)12-5-4-11(15)6-9(12)2/h4-6,10H,3,7-8,16H2,1-2H3
InChIKeyPTUBFYVXVWXGEF-UHFFFAOYSA-N
XLogP3.33
TPSA64.94 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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine 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

1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanamine
CID 103084091
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073425
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
1-[3-(5-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 112751732
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072848
[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 103083398
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080
2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 115529262
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 103083322) is 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(-c2ccc(Br)cc2C)no1.
What is the InChIKey of 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is PTUBFYVXVWXGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-10(8-16)7-13-17-14(18-19-13)12-5-4-11(15)6-9(12)2/h4-6,10H,3,7-8,16H2,1-2H3.
What are the key properties of 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 103083322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).