N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline

C16H18N2O3 — CID 80875743

IUPACN-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
SMILESCCNc1cccc(Oc2ccccc2CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-3-12-8-5-6-10-14(12)21-15-11-7-9-13(17-4-2)16(15)18(19)20/h5-11,17H,3-4H2,1-2H3
InChIKeyHFTGCVNJAANONS-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.38
Rot. Bonds6

About N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline

N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline (PubChem CID 80875743) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
PubChem CID80875743
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
SMILESCCNc1cccc(Oc2ccccc2CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-3-12-8-5-6-10-14(12)21-15-11-7-9-13(17-4-2)16(15)18(19)20/h5-11,17H,3-4H2,1-2H3
InChIKeyHFTGCVNJAANONS-UHFFFAOYSA-N
XLogP4.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.38
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

N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
3-(4-chloro-2-methylphenoxy)-N-ethyl-2-nitroaniline
CID 80865072
3-(2-fluorophenoxy)-2-nitro-N-propylaniline
CID 80866237
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
CID 83135658
N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80870608
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815
3-but-3-enoxy-N-ethyl-2-nitroaniline
CID 80862115
3-bromo-N-ethyl-2-nitroaniline
CID 119085708

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline?
The IUPAC name of N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline (CID 80875743) is N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline.
What is the SMILES notation for N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline?
The canonical SMILES for N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline is CCNc1cccc(Oc2ccccc2CC)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline?
The InChIKey is HFTGCVNJAANONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-12-8-5-6-10-14(12)21-15-11-7-9-13(17-4-2)16(15)18(19)20/h5-11,17H,3-4H2,1-2H3.
What are the key properties of N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline?
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline has a molecular weight of 286.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline is sourced from PubChem (CID 80875743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).