3-bromo-4-(5-bromo-2-methylphenoxy)aniline

C13H11Br2NO — CID 107283299

IUPAC3-bromo-4-(5-bromo-2-methylphenoxy)aniline
SMILESCc1ccc(Br)cc1Oc1ccc(N)cc1Br
InChIInChI=1S/C13H11Br2NO/c1-8-2-3-9(14)6-13(8)17-12-5-4-10(16)7-11(12)15/h2-7H,16H2,1H3
InChIKeyCTYQWNWTTZJZGS-UHFFFAOYSA-N
MW357.05 g/mol
LogP4.89
Rot. Bonds2

About 3-bromo-4-(5-bromo-2-methylphenoxy)aniline

3-bromo-4-(5-bromo-2-methylphenoxy)aniline (PubChem CID 107283299) has the molecular formula C13H11Br2NO and a molecular weight of 357.05 g/mol. Its IUPAC name is 3-bromo-4-(5-bromo-2-methylphenoxy)aniline.

Molecular Properties

Compound Name3-bromo-4-(5-bromo-2-methylphenoxy)aniline
PubChem CID107283299
Molecular FormulaC13H11Br2NO
Molecular Weight357.05 g/mol
Exact Mass354.92
IUPAC Name3-bromo-4-(5-bromo-2-methylphenoxy)aniline
SMILESCc1ccc(Br)cc1Oc1ccc(N)cc1Br
InChIInChI=1S/C13H11Br2NO/c1-8-2-3-9(14)6-13(8)17-12-5-4-10(16)7-11(12)15/h2-7H,16H2,1H3
InChIKeyCTYQWNWTTZJZGS-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.05
LogP ≤ 54.89
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

2-(5-amino-2-methylphenoxy)-4-bromobenzonitrile
CID 114905355
1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]ethanone
CID 107284752
6-(5-bromo-2-methylphenoxy)pyridin-3-amine
CID 107283348
3-bromo-4-(3-fluoro-4-methylphenoxy)aniline
CID 107168516
4-(5-bromo-2-fluorophenoxy)-3-fluoroaniline
CID 114671642
5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980259
2-(5-bromo-2-methylphenoxy)-4-methoxyaniline
CID 107283339
1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
CID 105411268
1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 107284790
1,4-dibromo-2-(2,4-dibromophenoxy)benzene
CID 15509892
4-bromo-1-(5-bromo-2-methylphenoxy)-2-(trifluoromethyl)benzene
CID 107284389
3-bromo-4-[(5-methyl-1H-pyrazol-3-yl)oxy]aniline
CID 81342669

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-bromo-2-methylphenoxy)aniline?
The IUPAC name of 3-bromo-4-(5-bromo-2-methylphenoxy)aniline (CID 107283299) is 3-bromo-4-(5-bromo-2-methylphenoxy)aniline.
What is the SMILES notation for 3-bromo-4-(5-bromo-2-methylphenoxy)aniline?
The canonical SMILES for 3-bromo-4-(5-bromo-2-methylphenoxy)aniline is Cc1ccc(Br)cc1Oc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(5-bromo-2-methylphenoxy)aniline?
The InChIKey is CTYQWNWTTZJZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO/c1-8-2-3-9(14)6-13(8)17-12-5-4-10(16)7-11(12)15/h2-7H,16H2,1H3.
What are the key properties of 3-bromo-4-(5-bromo-2-methylphenoxy)aniline?
3-bromo-4-(5-bromo-2-methylphenoxy)aniline has a molecular weight of 357.05 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-bromo-2-methylphenoxy)aniline is sourced from PubChem (CID 107283299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).