3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline

C14H13BrClNO2 — CID 80747933

IUPAC3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C14H13BrClNO2/c1-2-18-11-6-10(17)7-12(8-11)19-14-4-3-9(16)5-13(14)15/h3-8H,2,17H2,1H3
InChIKeySNQAOMNJFVRBAN-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.88
Rot. Bonds4

About 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline

3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline (PubChem CID 80747933) has the molecular formula C14H13BrClNO2 and a molecular weight of 342.62 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline
PubChem CID80747933
Molecular FormulaC14H13BrClNO2
Molecular Weight342.62 g/mol
Exact Mass340.98
IUPAC Name3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C14H13BrClNO2/c1-2-18-11-6-10(17)7-12(8-11)19-14-4-3-9(16)5-13(14)15/h3-8H,2,17H2,1H3
InChIKeySNQAOMNJFVRBAN-UHFFFAOYSA-N
XLogP4.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dibromophenoxy)-5-ethoxyaniline
CID 80747735
3-(2-bromo-4-methylphenoxy)-5-ethoxyaniline
CID 80748837
3-(2,4-dichlorophenoxy)-5-propoxyaniline
CID 80748821
4-(2-bromo-4-ethoxyphenoxy)aniline
CID 22688226
3,5-diethoxyaniline
CID 22605063
3-(2,5-dimethylphenoxy)-5-ethoxyaniline
CID 80748606
3-ethoxy-5-(2-ethylphenoxy)aniline
CID 80747947
6-(2-bromo-4-chlorophenoxy)-5-chloropyridin-3-amine
CID 114046372
3-ethoxy-5-naphthalen-1-yloxyaniline
CID 80751912
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
3-ethoxy-5-(5-fluoro-2-methylphenoxy)aniline
CID 102980299
4-(2,4-dichlorophenoxy)-2-ethoxyaniline
CID 63675211

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline (CID 80747933) is 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline is CCOc1cc(N)cc(Oc2ccc(Cl)cc2Br)c1.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline?
The InChIKey is SNQAOMNJFVRBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2/c1-2-18-11-6-10(17)7-12(8-11)19-14-4-3-9(16)5-13(14)15/h3-8H,2,17H2,1H3.
What are the key properties of 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline?
3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline has a molecular weight of 342.62 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenoxy)-5-ethoxyaniline is sourced from PubChem (CID 80747933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).