N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline

C21H19N3O6 — CID 126124431

IUPACN-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O6/c1-2-29-18-10-7-16(8-11-18)22-14-15-5-3-4-6-20(15)30-21-12-9-17(23(25)26)13-19(21)24(27)28/h3-13,22H,2,14H2,1H3
InChIKeyOWGMCJDJVCELBZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.31
Rot. Bonds9

About N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline

N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline (PubChem CID 126124431) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline
PubChem CID126124431
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O6/c1-2-29-18-10-7-16(8-11-18)22-14-15-5-3-4-6-20(15)30-21-12-9-17(23(25)26)13-19(21)24(27)28/h3-13,22H,2,14H2,1H3
InChIKeyOWGMCJDJVCELBZ-UHFFFAOYSA-N
XLogP5.31
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline
CID 126123177
1-[2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126215266
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
N-methyl-1-[2-(4-nitrophenoxy)phenyl]methanamine
CID 54915610
4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
CID 126187480
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234569

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline (CID 126124431) is N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline?
The InChIKey is OWGMCJDJVCELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-29-18-10-7-16(8-11-18)22-14-15-5-3-4-6-20(15)30-21-12-9-17(23(25)26)13-19(21)24(27)28/h3-13,22H,2,14H2,1H3.
What are the key properties of N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline?
N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline has a molecular weight of 409.40 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 126124431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).