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

C13H16N4O3 — CID 62048144

IUPAC2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H16N4O3/c1-13(2,14)8-7-11-15-12(16-20-11)9-5-3-4-6-10(9)17(18)19/h3-6H,7-8,14H2,1-2H3
InChIKeyHUMCYSOZMZEQFZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.31
Rot. Bonds5

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

2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 62048144) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID62048144
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H16N4O3/c1-13(2,14)8-7-11-15-12(16-20-11)9-5-3-4-6-10(9)17(18)19/h3-6H,7-8,14H2,1-2H3
InChIKeyHUMCYSOZMZEQFZ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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'}

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Related Compounds

3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930
5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847240
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 62047775
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
1-cyclopropyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 64668290
2,2,2-trifluoro-N-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79262457
2-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436119
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2-nitrophenyl)-1,2,4-oxadiazole
CID 102655424
(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904122
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 62048144) is 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(C)(N)CCc1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is HUMCYSOZMZEQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,14)8-7-11-15-12(16-20-11)9-5-3-4-6-10(9)17(18)19/h3-6H,7-8,14H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 62048144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).