2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline

C14H13BrN2O3 — CID 107722583

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2N)cc(C)c1Br
InChIInChI=1S/C14H13BrN2O3/c1-8-5-11(6-9(2)14(8)15)20-13-4-3-10(17(18)19)7-12(13)16/h3-7H,16H2,1-2H3
InChIKeyBNVZHZFYBVRKCL-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.35
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline

2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline (PubChem CID 107722583) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
PubChem CID107722583
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2N)cc(C)c1Br
InChIInChI=1S/C14H13BrN2O3/c1-8-5-11(6-9(2)14(8)15)20-13-4-3-10(17(18)19)7-12(13)16/h3-7H,16H2,1-2H3
InChIKeyBNVZHZFYBVRKCL-UHFFFAOYSA-N
XLogP4.35
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.35
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'}

Analyze 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
2-(4-bromo-2-chlorophenoxy)-5-nitroaniline
CID 62508136
2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
2-(4-bromo-2-fluorophenoxy)-5-nitroaniline
CID 62508307
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline (CID 107722583) is 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline is Cc1cc(Oc2ccc([N+](=O)[O-])cc2N)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline?
The InChIKey is BNVZHZFYBVRKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8-5-11(6-9(2)14(8)15)20-13-4-3-10(17(18)19)7-12(13)16/h3-7H,16H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline?
2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline has a molecular weight of 337.17 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-5-nitroaniline is sourced from PubChem (CID 107722583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).