3-bromo-4-[(2-bromophenyl)methoxy]aniline

C13H11Br2NO — CID 82827730

IUPAC3-bromo-4-[(2-bromophenyl)methoxy]aniline
SMILESNc1ccc(OCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C13H11Br2NO/c14-11-4-2-1-3-9(11)8-17-13-6-5-10(16)7-12(13)15/h1-7H,8,16H2
InChIKeyXNERROQUILWTFA-UHFFFAOYSA-N
MW357.05 g/mol
LogP4.37
Rot. Bonds3

About 3-bromo-4-[(2-bromophenyl)methoxy]aniline

3-bromo-4-[(2-bromophenyl)methoxy]aniline (PubChem CID 82827730) has the molecular formula C13H11Br2NO and a molecular weight of 357.05 g/mol. Its IUPAC name is 3-bromo-4-[(2-bromophenyl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-bromophenyl)methoxy]aniline
PubChem CID82827730
Molecular FormulaC13H11Br2NO
Molecular Weight357.05 g/mol
Exact Mass354.92
IUPAC Name3-bromo-4-[(2-bromophenyl)methoxy]aniline
SMILESNc1ccc(OCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C13H11Br2NO/c14-11-4-2-1-3-9(11)8-17-13-6-5-10(16)7-12(13)15/h1-7H,8,16H2
InChIKeyXNERROQUILWTFA-UHFFFAOYSA-N
XLogP4.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.05
LogP ≤ 54.37
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

3-[(2-bromophenyl)methoxy]-4-methylaniline
CID 43520223
3-[(2-bromophenoxy)methyl]-4-methoxyaniline
CID 43134680
2-[(2-bromophenyl)methoxy]aniline
CID 11208190
2-[(2,4-dibromophenoxy)methyl]aniline
CID 62055358
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
4-[(2-bromophenyl)methoxy]-2,5-dimethylaniline
CID 55158064
4-[(2-bromophenyl)methoxy]pyridin-3-amine
CID 82828460
2-[(2-bromophenyl)methoxy]-4-methylaniline
CID 24691550
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline
CID 55104427
4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117259
3-bromo-4-(fluoromethoxy)aniline
CID 174521231

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-bromophenyl)methoxy]aniline?
The IUPAC name of 3-bromo-4-[(2-bromophenyl)methoxy]aniline (CID 82827730) is 3-bromo-4-[(2-bromophenyl)methoxy]aniline.
What is the SMILES notation for 3-bromo-4-[(2-bromophenyl)methoxy]aniline?
The canonical SMILES for 3-bromo-4-[(2-bromophenyl)methoxy]aniline is Nc1ccc(OCc2ccccc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-bromophenyl)methoxy]aniline?
The InChIKey is XNERROQUILWTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO/c14-11-4-2-1-3-9(11)8-17-13-6-5-10(16)7-12(13)15/h1-7H,8,16H2.
What are the key properties of 3-bromo-4-[(2-bromophenyl)methoxy]aniline?
3-bromo-4-[(2-bromophenyl)methoxy]aniline has a molecular weight of 357.05 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-bromophenyl)methoxy]aniline is sourced from PubChem (CID 82827730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).