4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline

C14H13BrClNO — CID 65342585

IUPAC4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline
SMILESCc1cc(Cl)cc(C)c1Oc1cc(Br)ccc1N
InChIInChI=1S/C14H13BrClNO/c1-8-5-11(16)6-9(2)14(8)18-13-7-10(15)3-4-12(13)17/h3-7H,17H2,1-2H3
InChIKeySPNYUKQLJCTKHA-UHFFFAOYSA-N
MW326.62 g/mol
LogP5.09
Rot. Bonds2

About 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline

4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline (PubChem CID 65342585) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline
PubChem CID65342585
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline
SMILESCc1cc(Cl)cc(C)c1Oc1cc(Br)ccc1N
InChIInChI=1S/C14H13BrClNO/c1-8-5-11(16)6-9(2)14(8)18-13-7-10(15)3-4-12(13)17/h3-7H,17H2,1-2H3
InChIKeySPNYUKQLJCTKHA-UHFFFAOYSA-N
XLogP5.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(4-chloro-2-methylphenoxy)aniline
CID 65342319
4-bromo-2-(2,3,6-trimethylphenoxy)aniline
CID 65342539
1-[4-bromo-2-(4-chloro-2,6-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 43282565
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
4-bromo-2-(4-methylphenoxy)aniline
CID 65342479
2-(5-bromo-2-methylphenoxy)-4-methoxyaniline
CID 107283339
5-(4-chloro-2,6-dimethylphenoxy)quinolin-8-amine
CID 43449591
2-(5-bromo-2-methylphenoxy)-6-chloropyridin-3-amine
CID 107283340
4-bromo-2-(4-propan-2-ylphenoxy)aniline
CID 65342696
4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
CID 79415483
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 114883438
azane;4-bromo-2-methylaniline
CID 175038668

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline?
The IUPAC name of 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline (CID 65342585) is 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline.
What is the SMILES notation for 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline?
The canonical SMILES for 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline is Cc1cc(Cl)cc(C)c1Oc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline?
The InChIKey is SPNYUKQLJCTKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-8-5-11(16)6-9(2)14(8)18-13-7-10(15)3-4-12(13)17/h3-7H,17H2,1-2H3.
What are the key properties of 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline?
4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline has a molecular weight of 326.62 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chloro-2,6-dimethylphenoxy)aniline is sourced from PubChem (CID 65342585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).