N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline

C17H19N3O2 — CID 794172

IUPACN,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline
SMILESCCN(CC)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O2/c1-3-19(4-2)16-11-9-15(10-12-16)18-13-14-7-5-6-8-17(14)20(21)22/h5-13H,3-4H2,1-2H3/b18-13+
InChIKeyXGEMBWZUWCISAT-QGOAFFKASA-N
MW297.36 g/mol
LogP4.19
Rot. Bonds6

About N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline

N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline (PubChem CID 794172) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline
PubChem CID794172
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC NameN,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline
SMILESCCN(CC)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O2/c1-3-19(4-2)16-11-9-15(10-12-16)18-13-14-7-5-6-8-17(14)20(21)22/h5-13H,3-4H2,1-2H3/b18-13+
InChIKeyXGEMBWZUWCISAT-QGOAFFKASA-N
XLogP4.19
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

1,4-Dimethylamino-4-nitrostilbene
CID 5377793
2-(2-(4-((2-Cyanoethyl)ethylamino)phenyl)diazenyl)-5-nitrobenzonitrile
CID 85627
(4-Benzyl-piperazin-1-yl)-(2-nitro-benzylidene)-amine
CID 5342883
N-Benzylidene-4-nitroaniline
CID 144342
1-(3-Methyl-4-nitrophenyl)piperidine
CID 8146215
[N4(E)]-N1,N1-Dimethyl-N4-(phenylmethylene)-1,4-benzenediamine
CID 233549
N-(2-Nitrobenzylidene)-P-toluidine
CID 794913
N-(4-methylbenzylidene)-4-nitroaniline
CID 143911
N,N-Dimethyl-alpha-(4-nitrophenylimino)-P-toluidine
CID 622879
(Z)-1-(2-Nitrophenyl)-N-(4-phenylpiperazin-1-YL)methanimine
CID 5402580
N-methyl-N-(2-nitrobenzyl)-2-phenylethanamine
CID 782473
4-(4-methylphenyl)-N-(2-nitrobenzylidene)-1-piperazinamine
CID 5727534

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline?
The IUPAC name of N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline (CID 794172) is N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline.
What is the SMILES notation for N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline?
The canonical SMILES for N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline is CCN(CC)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline?
The InChIKey is XGEMBWZUWCISAT-QGOAFFKASA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-19(4-2)16-11-9-15(10-12-16)18-13-14-7-5-6-8-17(14)20(21)22/h5-13H,3-4H2,1-2H3/b18-13+.
What are the key properties of N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline?
N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline has a molecular weight of 297.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2-nitrophenyl)methylideneamino]aniline is sourced from PubChem (CID 794172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).