2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline

C18H20N4O4 — CID 4218707

IUPAC2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
SMILESCCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20N4O4/c1-4-16(14-7-5-13(6-8-14)12(2)3)19-20-17-10-9-15(21(23)24)11-18(17)22(25)26/h5-12,20H,4H2,1-3H3
InChIKeyDSTHWKPDFVWMSA-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.85
Rot. Bonds7

About 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline

2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline (PubChem CID 4218707) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
PubChem CID4218707
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
SMILESCCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20N4O4/c1-4-16(14-7-5-13(6-8-14)12(2)3)19-20-17-10-9-15(21(23)24)11-18(17)22(25)26/h5-12,20H,4H2,1-3H3
InChIKeyDSTHWKPDFVWMSA-UHFFFAOYSA-N
XLogP4.85
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.85
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

2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
4-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 7959566
N,N-diethyl-4-[2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3634544
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
1-[2-(4-chlorophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl]pyridin-1-ium-4-amine
CID 5169736
N-[(E)-[1-(4-chlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethylidene]amino]-2,4-dinitroaniline
CID 45045292
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline?
The IUPAC name of 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline (CID 4218707) is 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline.
What is the SMILES notation for 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline?
The canonical SMILES for 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline is CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C(C)C)cc1.
What is the InChIKey of 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline?
The InChIKey is DSTHWKPDFVWMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-4-16(14-7-5-13(6-8-14)12(2)3)19-20-17-10-9-15(21(23)24)11-18(17)22(25)26/h5-12,20H,4H2,1-3H3.
What are the key properties of 2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline?
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline has a molecular weight of 356.38 g/mol, XLogP of 4.85, 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-[1-(4-propan-2-ylphenyl)propylideneamino]aniline is sourced from PubChem (CID 4218707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).