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

C13H16N4O3 — CID 65463046

IUPAC1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cc(C)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H16N4O3/c1-3-9(14)7-12-15-13(20-16-12)10-6-8(2)4-5-11(10)17(18)19/h4-6,9H,3,7,14H2,1-2H3
InChIKeyAEKXCCHJYUOPCY-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.23
Rot. Bonds5

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

1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 65463046) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID65463046
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(-c2cc(C)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H16N4O3/c1-3-9(14)7-12-15-13(20-16-12)10-6-8(2)4-5-11(10)17(18)19/h4-6,9H,3,7,14H2,1-2H3
InChIKeyAEKXCCHJYUOPCY-UHFFFAOYSA-N
XLogP2.23
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine 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-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 65463046) is 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(-c2cc(C)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is AEKXCCHJYUOPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-9(14)7-12-15-13(20-16-12)10-6-8(2)4-5-11(10)17(18)19/h4-6,9H,3,7,14H2,1-2H3.
What are the key properties of 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 65463046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).