3-ethoxy-N-(3-methylbutyl)-4-nitroaniline

C13H20N2O3 — CID 63671590

IUPAC3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
SMILESCCOc1cc(NCCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-18-13-9-11(14-8-7-10(2)3)5-6-12(13)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyMCXYOGFPQBQZLD-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds7

About 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline

3-ethoxy-N-(3-methylbutyl)-4-nitroaniline (PubChem CID 63671590) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
PubChem CID63671590
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
SMILESCCOc1cc(NCCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-18-13-9-11(14-8-7-10(2)3)5-6-12(13)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyMCXYOGFPQBQZLD-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(3-ethoxy-4-nitroanilino)-2-methylpentan-1-ol
CID 103858544
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
3-(3-ethoxy-4-nitroanilino)propane-1-sulfonamide
CID 63669790
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 115698526
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline?
The IUPAC name of 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline (CID 63671590) is 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline?
The canonical SMILES for 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline is CCOc1cc(NCCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline?
The InChIKey is MCXYOGFPQBQZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-18-13-9-11(14-8-7-10(2)3)5-6-12(13)15(16)17/h5-6,9-10,14H,4,7-8H2,1-3H3.
What are the key properties of 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline?
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(3-methylbutyl)-4-nitroaniline is sourced from PubChem (CID 63671590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).