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

C13H16N4O4 — CID 104784686

IUPACN-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCCNC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C13H16N4O4/c1-4-14-8(2)12-15-16-13(21-12)10-6-5-9(17(18)19)7-11(10)20-3/h5-8,14H,4H2,1-3H3
InChIKeyHXKGFGYGBDBBIS-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.32
Rot. Bonds6

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

N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 104784686) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID104784686
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC NameN-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCCNC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2OC)o1
InChIInChI=1S/C13H16N4O4/c1-4-14-8(2)12-15-16-13(21-12)10-6-5-9(17(18)19)7-11(10)20-3/h5-8,14H,4H2,1-3H3
InChIKeyHXKGFGYGBDBBIS-UHFFFAOYSA-N
XLogP2.32
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.32
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-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784684
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164281
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672
1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 107122801
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 115370032
N-ethyl-1-[5-(4-methoxy-3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65181398
1-[5-(2-fluoro-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 55124349
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
1-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62162522
1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784683
N-ethyl-1-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164274
1-[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035147

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 104784686) is N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is CCNC(C)c1nnc(-c2ccc([N+](=O)[O-])cc2OC)o1.
What is the InChIKey of N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is HXKGFGYGBDBBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-4-14-8(2)12-15-16-13(21-12)10-6-5-9(17(18)19)7-11(10)20-3/h5-8,14H,4H2,1-3H3.
What are the key properties of N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 292.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 104784686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).