4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline

C17H18N4O4 — CID 102398892

IUPAC4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O4/c1-3-19(4-2)14-7-5-13(6-8-14)12-18-16-10-9-15(20(22)23)11-17(16)21(24)25/h5-12H,3-4H2,1-2H3/b18-12+
InChIKeyADHWDCVBWMDZJY-LDADJPATSA-N
MW342.36 g/mol
LogP4.10
Rot. Bonds7

About 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline

4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline (PubChem CID 102398892) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
PubChem CID102398892
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O4/c1-3-19(4-2)14-7-5-13(6-8-14)12-18-16-10-9-15(20(22)23)11-17(16)21(24)25/h5-12H,3-4H2,1-2H3/b18-12+
InChIKeyADHWDCVBWMDZJY-LDADJPATSA-N
XLogP4.10
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
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

N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
CID 135581129
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
cobalt(2+);bis(N-(2,4-dinitrophenyl)-1-(3-nitrophenyl)methanimine);chloride;hydroxide
CID 46196484
N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
CID 23792413
N'-(2,4-dinitrophenyl)methanimidamide
CID 89273511
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
1-(4-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 3904507
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
(N-ethyl-4-nitroanilino)methanol
CID 19938996
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline?
The IUPAC name of 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline (CID 102398892) is 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline?
The InChIKey is ADHWDCVBWMDZJY-LDADJPATSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-19(4-2)14-7-5-13(6-8-14)12-18-16-10-9-15(20(22)23)11-17(16)21(24)25/h5-12H,3-4H2,1-2H3/b18-12+.
What are the key properties of 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline?
4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline has a molecular weight of 342.36 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline is sourced from PubChem (CID 102398892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).