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

C21H19N3O5 — CID 126123177

IUPACN-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5/c1-2-15-7-3-5-9-18(15)22-14-16-8-4-6-10-20(16)29-21-12-11-17(23(25)26)13-19(21)24(27)28/h3-13,22H,2,14H2,1H3
InChIKeyNELUMTRIQXJBJW-UHFFFAOYSA-N
MW393.40 g/mol
LogP5.47
Rot. Bonds8

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

N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline (PubChem CID 126123177) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline
PubChem CID126123177
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O5/c1-2-15-7-3-5-9-18(15)22-14-16-8-4-6-10-20(16)29-21-12-11-17(23(25)26)13-19(21)24(27)28/h3-13,22H,2,14H2,1H3
InChIKeyNELUMTRIQXJBJW-UHFFFAOYSA-N
XLogP5.47
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-4-ethoxyaniline
CID 126124431
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline?
The IUPAC name of N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline (CID 126123177) is N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline.
What is the SMILES notation for N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline?
The canonical SMILES for N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline is CCc1ccccc1NCc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline?
The InChIKey is NELUMTRIQXJBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-2-15-7-3-5-9-18(15)22-14-16-8-4-6-10-20(16)29-21-12-11-17(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]-2-ethylaniline?
N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline has a molecular weight of 393.40 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline is sourced from PubChem (CID 126123177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).