2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline

C16H16N4O4 — CID 5385748

IUPAC2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
SMILESCC/C(Cc1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c1-2-13(10-12-6-4-3-5-7-12)17-18-15-9-8-14(19(21)22)11-16(15)20(23)24/h3-9,11,18H,2,10H2,1H3/b17-13+
InChIKeyUBHPQRGETYAXGF-GHRIWEEISA-N
MW328.33 g/mol
LogP3.92
Rot. Bonds7

About 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline

2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline (PubChem CID 5385748) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
PubChem CID5385748
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline
SMILESCC/C(Cc1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O4/c1-2-13(10-12-6-4-3-5-7-12)17-18-15-9-8-14(19(21)22)11-16(15)20(23)24/h3-9,11,18H,2,10H2,1H3/b17-13+
InChIKeyUBHPQRGETYAXGF-GHRIWEEISA-N
XLogP3.92
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
N-[(E)-[1-(4-methylsulfanylphenyl)-2-phenylethylidene]amino]-2,4-dinitroaniline
CID 21176257
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 4114788
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 6013423
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline (CID 5385748) is 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline is CC/C(Cc1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline?
The InChIKey is UBHPQRGETYAXGF-GHRIWEEISA-N. The full InChI is InChI=1S/C16H16N4O4/c1-2-13(10-12-6-4-3-5-7-12)17-18-15-9-8-14(19(21)22)11-16(15)20(23)24/h3-9,11,18H,2,10H2,1H3/b17-13+.
What are the key properties of 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline?
2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline has a molecular weight of 328.33 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[(E)-1-phenylbutan-2-ylideneamino]aniline is sourced from PubChem (CID 5385748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).