1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine

C13H16N4O4 — CID 104636560

IUPAC1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCOCC(C)(N)c1noc(-c2c(C)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H16N4O4/c1-8-5-4-6-9(17(18)19)10(8)11-15-12(16-21-11)13(2,14)7-20-3/h4-6H,7,14H2,1-3H3
InChIKeyDJAWBTMWJPFUGA-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.77
Rot. Bonds5

About 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine

1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 104636560) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID104636560
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCOCC(C)(N)c1noc(-c2c(C)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H16N4O4/c1-8-5-4-6-9(17(18)19)10(8)11-15-12(16-21-11)13(2,14)7-20-3/h4-6H,7,14H2,1-3H3
InChIKeyDJAWBTMWJPFUGA-UHFFFAOYSA-N
XLogP1.77
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61324872
2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636511
2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 104784380
1-methoxy-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636304
2-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636415
2-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636331
5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945288
2-[5-(5-ethylfuran-2-yl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636594
1-methoxy-2-[5-(3-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 105064395
2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107983758
5-(2-methyl-6-nitrophenyl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole
CID 71497917
1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 63659524

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 104636560) is 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is COCC(C)(N)c1noc(-c2c(C)cccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is DJAWBTMWJPFUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8-5-4-6-9(17(18)19)10(8)11-15-12(16-21-11)13(2,14)7-20-3/h4-6H,7,14H2,1-3H3.
What are the key properties of 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 292.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 104636560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).