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

C13H16N4O3 — CID 104904122

IUPAC(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H16N4O3/c1-8(2)7-10(14)13-15-12(16-20-13)9-5-3-4-6-11(9)17(18)19/h3-6,8,10H,7,14H2,1-2H3/t10-/m1/s1
InChIKeyPCWKNKPXVTZKPI-SNVBAGLBSA-N
MW276.30 g/mol
LogP2.69
Rot. Bonds5

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

(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104904122) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104904122
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(-c2ccccc2[N+](=O)[O-])no1
InChIInChI=1S/C13H16N4O3/c1-8(2)7-10(14)13-15-12(16-20-13)9-5-3-4-6-11(9)17(18)19/h3-6,8,10H,7,14H2,1-2H3/t10-/m1/s1
InChIKeyPCWKNKPXVTZKPI-SNVBAGLBSA-N
XLogP2.69
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 ≤ 52.69
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

4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524304
2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 63561059
2-methoxy-2-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109204
4-methyl-3-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344972
5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847240
3,3-dimethyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351213
3-methyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43099782
(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82625186
2-methyl-4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62048144
4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775541
3-(2-nitrophenyl)-5-prop-2-enyl-1,2,4-oxadiazole
CID 70391910
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344930

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104904122) is (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(C)C[C@@H](N)c1nc(-c2ccccc2[N+](=O)[O-])no1.
What is the InChIKey of (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is PCWKNKPXVTZKPI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)7-10(14)13-15-12(16-20-13)9-5-3-4-6-11(9)17(18)19/h3-6,8,10H,7,14H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 276.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104904122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).