2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline

C15H14BrCl2NO — CID 115401583

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline
SMILESCC(C)c1cc(Br)ccc1Oc1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C15H14BrCl2NO/c1-8(2)10-5-9(16)3-4-14(10)20-15-7-12(18)11(17)6-13(15)19/h3-8H,19H2,1-2H3
InChIKeyVMVZHFQPNQGOQF-UHFFFAOYSA-N
MW375.09 g/mol
LogP6.25
Rot. Bonds3

About 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline

2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline (PubChem CID 115401583) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline
PubChem CID115401583
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline
SMILESCC(C)c1cc(Br)ccc1Oc1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C15H14BrCl2NO/c1-8(2)10-5-9(16)3-4-14(10)20-15-7-12(18)11(17)6-13(15)19/h3-8H,19H2,1-2H3
InChIKeyVMVZHFQPNQGOQF-UHFFFAOYSA-N
XLogP6.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 56.25
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

5-bromo-4-(4-bromo-2-propan-2-ylphenoxy)pyridin-3-amine
CID 103518830
2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115402255
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
1-[5-bromo-2-(5-bromo-2-chlorophenoxy)phenyl]ethanol
CID 82970318
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 82976372
2-[4-bromo-2-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402942
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402372
6-(4-bromo-2-propan-2-ylphenoxy)-2-methoxypyridin-3-amine
CID 115401558
[6-(4-bromo-2-propan-2-ylphenoxy)-5-chloro-3-pyridinyl]methanamine
CID 115402665
4-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115401530
1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
CID 104613352
[2-(4-bromo-2-propan-2-ylphenoxy)-5-chlorophenyl]methanol
CID 114846232

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline (CID 115401583) is 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline is CC(C)c1cc(Br)ccc1Oc1cc(Cl)c(Cl)cc1N.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline?
The InChIKey is VMVZHFQPNQGOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c1-8(2)10-5-9(16)3-4-14(10)20-15-7-12(18)11(17)6-13(15)19/h3-8H,19H2,1-2H3.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline?
2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline has a molecular weight of 375.09 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline is sourced from PubChem (CID 115401583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).