5-(2,4-dimethylphenoxy)-2-nitroaniline

C14H14N2O3 — CID 13478421

IUPAC5-(2,4-dimethylphenoxy)-2-nitroaniline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)c(C)c1
InChIInChI=1S/C14H14N2O3/c1-9-3-6-14(10(2)7-9)19-11-4-5-13(16(17)18)12(15)8-11/h3-8H,15H2,1-2H3
InChIKeyYDIDMVPPNLWUHG-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.59
Rot. Bonds3

About 5-(2,4-dimethylphenoxy)-2-nitroaniline

5-(2,4-dimethylphenoxy)-2-nitroaniline (PubChem CID 13478421) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(2,4-dimethylphenoxy)-2-nitroaniline.

Molecular Properties

Compound Name5-(2,4-dimethylphenoxy)-2-nitroaniline
PubChem CID13478421
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name5-(2,4-dimethylphenoxy)-2-nitroaniline
SMILESCc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)c(C)c1
InChIInChI=1S/C14H14N2O3/c1-9-3-6-14(10(2)7-9)19-11-4-5-13(16(17)18)12(15)8-11/h3-8H,15H2,1-2H3
InChIKeyYDIDMVPPNLWUHG-UHFFFAOYSA-N
XLogP3.59
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-bromo-4-methylphenoxy)-2-nitroaniline
CID 106751987
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
3-(3-amino-4-nitrophenoxy)-4-nitroaniline
CID 71375971
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
5-(4-bromo-2-chlorophenoxy)-2-nitroaniline
CID 106751991
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
5-(2-bromo-3-nitrophenoxy)-2-nitroaniline
CID 106752110
2-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 106751963
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenoxy)-2-nitroaniline?
The IUPAC name of 5-(2,4-dimethylphenoxy)-2-nitroaniline (CID 13478421) is 5-(2,4-dimethylphenoxy)-2-nitroaniline.
What is the SMILES notation for 5-(2,4-dimethylphenoxy)-2-nitroaniline?
The canonical SMILES for 5-(2,4-dimethylphenoxy)-2-nitroaniline is Cc1ccc(Oc2ccc([N+](=O)[O-])c(N)c2)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenoxy)-2-nitroaniline?
The InChIKey is YDIDMVPPNLWUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-3-6-14(10(2)7-9)19-11-4-5-13(16(17)18)12(15)8-11/h3-8H,15H2,1-2H3.
What are the key properties of 5-(2,4-dimethylphenoxy)-2-nitroaniline?
5-(2,4-dimethylphenoxy)-2-nitroaniline has a molecular weight of 258.28 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenoxy)-2-nitroaniline is sourced from PubChem (CID 13478421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).