3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline

C14H20N2O4 — CID 115698526

IUPAC3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
SMILESC=C(C)COCCNc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C14H20N2O4/c1-4-20-14-9-12(5-6-13(14)16(17)18)15-7-8-19-10-11(2)3/h5-6,9,15H,2,4,7-8,10H2,1,3H3
InChIKeyHIBXRAHVAHTYFZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.00
Rot. Bonds9

About 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline

3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline (PubChem CID 115698526) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
PubChem CID115698526
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
SMILESC=C(C)COCCNc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C14H20N2O4/c1-4-20-14-9-12(5-6-13(14)16(17)18)15-7-8-19-10-11(2)3/h5-6,9,15H,2,4,7-8,10H2,1,3H3
InChIKeyHIBXRAHVAHTYFZ-UHFFFAOYSA-N
XLogP3.00
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopropylmethoxy)ethyl]-3-ethoxy-4-nitroaniline
CID 103731175
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
2-ethoxy-4-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,4-diamine
CID 114465365
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
N-[3-(cyclopropylmethoxy)propyl]-3-ethoxy-4-nitroaniline
CID 103718704
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline (CID 115698526) is 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline is C=C(C)COCCNc1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
The InChIKey is HIBXRAHVAHTYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-20-14-9-12(5-6-13(14)16(17)18)15-7-8-19-10-11(2)3/h5-6,9,15H,2,4,7-8,10H2,1,3H3.
What are the key properties of 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline has a molecular weight of 280.32 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline is sourced from PubChem (CID 115698526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).