4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline

C14H12BrCl2NO — CID 107722625

IUPAC4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline
SMILESCc1cc(Oc2c(Cl)cc(N)cc2Cl)cc(C)c1Br
InChIInChI=1S/C14H12BrCl2NO/c1-7-3-10(4-8(2)13(7)15)19-14-11(16)5-9(18)6-12(14)17/h3-6H,18H2,1-2H3
InChIKeyPWHDBJQGRMKWRM-UHFFFAOYSA-N
MW361.07 g/mol
LogP5.75
Rot. Bonds2

About 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline

4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline (PubChem CID 107722625) has the molecular formula C14H12BrCl2NO and a molecular weight of 361.07 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline
PubChem CID107722625
Molecular FormulaC14H12BrCl2NO
Molecular Weight361.07 g/mol
Exact Mass358.95
IUPAC Name4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline
SMILESCc1cc(Oc2c(Cl)cc(N)cc2Cl)cc(C)c1Br
InChIInChI=1S/C14H12BrCl2NO/c1-7-3-10(4-8(2)13(7)15)19-14-11(16)5-9(18)6-12(14)17/h3-6H,18H2,1-2H3
InChIKeyPWHDBJQGRMKWRM-UHFFFAOYSA-N
XLogP5.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.07
LogP ≤ 55.75
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-(4-chloro-3,5-dimethylphenoxy)-3,5-difluoroaniline
CID 54902859
3,5-dichloro-4-(5-chloro-2-methylphenoxy)aniline
CID 106891037
5-(4-amino-2,6-dichlorophenoxy)-1-cyclopentyl-3-methylpyridin-2-one
CID 164562299
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
3,5-dichloro-4-(1-methylpyrazol-4-yl)oxyaniline
CID 106891061
3,5-dichloro-4-(3-chloro-4-fluorophenoxy)aniline
CID 106891029
(4-amino-2-chloro-6-methylphenyl) acetate
CID 143294448
2-(4-bromo-3,5-dimethylphenoxy)-3-chloro-5,6-dimethylpyrazine
CID 107723105
4-bromo-1-chloro-2,3-dimethoxy-5-methylbenzene
CID 84711447
2-bromo-5-[3-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 107725024
4-(4-bromo-3,5-dimethylphenoxy)-6-chloropyrimidine
CID 107723121
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
CID 107722857

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline?
The IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline (CID 107722625) is 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline?
The canonical SMILES for 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline is Cc1cc(Oc2c(Cl)cc(N)cc2Cl)cc(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline?
The InChIKey is PWHDBJQGRMKWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO/c1-7-3-10(4-8(2)13(7)15)19-14-11(16)5-9(18)6-12(14)17/h3-6H,18H2,1-2H3.
What are the key properties of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline?
4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline has a molecular weight of 361.07 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylphenoxy)-3,5-dichloroaniline is sourced from PubChem (CID 107722625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).