N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline

C20H26N2O3 — CID 59215593

IUPACN-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline
SMILESCCCCC(CC)COc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H26N2O3/c1-3-5-6-16(4-2)15-25-20-13-9-18(10-14-20)21-17-7-11-19(12-8-17)22(23)24/h7-14,16,21H,3-6,15H2,1-2H3
InChIKeyYLZTXAFOMKCMFX-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.93
Rot. Bonds10

About N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline

N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline (PubChem CID 59215593) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline
PubChem CID59215593
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline
SMILESCCCCC(CC)COc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H26N2O3/c1-3-5-6-16(4-2)15-25-20-13-9-18(10-14-20)21-17-7-11-19(12-8-17)22(23)24/h7-14,16,21H,3-6,15H2,1-2H3
InChIKeyYLZTXAFOMKCMFX-UHFFFAOYSA-N
XLogP5.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
CID 107820074
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
1-(2-ethylhexoxy)-4-(sulfinoamino)benzene
CID 57062457
2-ethylhexyl 4-nitrobenzoate
CID 591313
1-nitro-4-octadecoxybenzene
CID 4258205
2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
CID 144980214
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
2-[4-(2-ethylhexoxy)phenoxy]-N-(4-fluorophenyl)acetamide
CID 18823969
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline?
The IUPAC name of N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline (CID 59215593) is N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline.
What is the SMILES notation for N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline?
The canonical SMILES for N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline is CCCCC(CC)COc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline?
The InChIKey is YLZTXAFOMKCMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-5-6-16(4-2)15-25-20-13-9-18(10-14-20)21-17-7-11-19(12-8-17)22(23)24/h7-14,16,21H,3-6,15H2,1-2H3.
What are the key properties of N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline?
N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline has a molecular weight of 342.44 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethylhexoxy)phenyl]-4-nitroaniline is sourced from PubChem (CID 59215593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).