N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline

C17H19N5O4 — CID 3089334

IUPACN-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
SMILESCCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N5O4/c1-3-20(4-2)14-7-5-13(6-8-14)12-18-19-16-10-9-15(21(23)24)11-17(16)22(25)26/h5-12,19H,3-4H2,1-2H3
InChIKeyJGAAUYYCEGPTTO-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.80
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline

N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 3089334) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID3089334
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC NameN-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
SMILESCCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N5O4/c1-3-20(4-2)14-7-5-13(6-8-14)12-18-19-16-10-9-15(21(23)24)11-17(16)22(25)26/h5-12,19H,3-4H2,1-2H3
InChIKeyJGAAUYYCEGPTTO-UHFFFAOYSA-N
XLogP3.80
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(diethylamino)-2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135559916
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
CID 102398892
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline (CID 3089334) is N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline is CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is JGAAUYYCEGPTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-3-20(4-2)14-7-5-13(6-8-14)12-18-19-16-10-9-15(21(23)24)11-17(16)22(25)26/h5-12,19H,3-4H2,1-2H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline?
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 357.37 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3089334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).