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

C12H14N4O4 — CID 104633712

IUPAC2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCOCC(N)c1noc(-c2cc(C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O4/c1-7-3-8(5-9(4-7)16(17)18)12-14-11(15-20-12)10(13)6-19-2/h3-5,10H,6,13H2,1-2H3
InChIKeyBQTPWORYXYHQTG-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.60
Rot. Bonds5

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

2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 104633712) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID104633712
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCOCC(N)c1noc(-c2cc(C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N4O4/c1-7-3-8(5-9(4-7)16(17)18)12-14-11(15-20-12)10(13)6-19-2/h3-5,10H,6,13H2,1-2H3
InChIKeyBQTPWORYXYHQTG-UHFFFAOYSA-N
XLogP1.60
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.60
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

1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113396319
1-[5-(4,5-difluoro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633586
1-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104634129
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634275
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634300
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 107965425
1-[5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634608
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633581
2-methoxy-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633749
2-methoxy-1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633580
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633731
N',N'-dimethyl-1-[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635309

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 104633712) is 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is COCC(N)c1noc(-c2cc(C)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is BQTPWORYXYHQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7-3-8(5-9(4-7)16(17)18)12-14-11(15-20-12)10(13)6-19-2/h3-5,10H,6,13H2,1-2H3.
What are the key properties of 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine?
2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 278.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[5-(3-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 104633712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).