3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline

C15H15BrN2O3 — CID 83135658

IUPAC3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Oc2ccc(Br)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-3-17-13-5-4-6-14(15(13)18(19)20)21-11-7-8-12(16)10(2)9-11/h4-9,17H,3H2,1-2H3
InChIKeyRRTIKTUZBUEJNS-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.89
Rot. Bonds5

About 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline

3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline (PubChem CID 83135658) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
PubChem CID83135658
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Oc2ccc(Br)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-3-17-13-5-4-6-14(15(13)18(19)20)21-11-7-8-12(16)10(2)9-11/h4-9,17H,3H2,1-2H3
InChIKeyRRTIKTUZBUEJNS-UHFFFAOYSA-N
XLogP4.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.89
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

3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799
3-(4-chloro-2-methylphenoxy)-N-ethyl-2-nitroaniline
CID 80865072
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
CID 80875743
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-ethyl-2-nitro-3-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80870608
[3-(3-ethylphenoxy)-2-nitrophenyl]hydrazine
CID 80911989
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline (CID 83135658) is 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline is CCNc1cccc(Oc2ccc(Br)c(C)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline?
The InChIKey is RRTIKTUZBUEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-3-17-13-5-4-6-14(15(13)18(19)20)21-11-7-8-12(16)10(2)9-11/h4-9,17H,3H2,1-2H3.
What are the key properties of 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline?
3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 83135658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).