2-bromo-4-(4-methoxyphenyl)selanylaniline

C13H12BrNOSe — CID 164681873

IUPAC2-bromo-4-(4-methoxyphenyl)selanylaniline
SMILESCOc1ccc([Se]c2ccc(N)c(Br)c2)cc1
InChIInChI=1S/C13H12BrNOSe/c1-16-9-2-4-10(5-3-9)17-11-6-7-13(15)12(14)8-11/h2-8H,15H2,1H3
InChIKeyXDUHAIGMPYKKMM-UHFFFAOYSA-N
MW357.11 g/mol
LogP1.69
Rot. Bonds3

About 2-bromo-4-(4-methoxyphenyl)selanylaniline

2-bromo-4-(4-methoxyphenyl)selanylaniline (PubChem CID 164681873) has the molecular formula C13H12BrNOSe and a molecular weight of 357.11 g/mol. Its IUPAC name is 2-bromo-4-(4-methoxyphenyl)selanylaniline.

Molecular Properties

Compound Name2-bromo-4-(4-methoxyphenyl)selanylaniline
PubChem CID164681873
Molecular FormulaC13H12BrNOSe
Molecular Weight357.11 g/mol
Exact Mass356.93
IUPAC Name2-bromo-4-(4-methoxyphenyl)selanylaniline
SMILESCOc1ccc([Se]c2ccc(N)c(Br)c2)cc1
InChIInChI=1S/C13H12BrNOSe/c1-16-9-2-4-10(5-3-9)17-11-6-7-13(15)12(14)8-11/h2-8H,15H2,1H3
InChIKeyXDUHAIGMPYKKMM-UHFFFAOYSA-N
XLogP1.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-methoxyphenyl)selanylaniline?
The IUPAC name of 2-bromo-4-(4-methoxyphenyl)selanylaniline (CID 164681873) is 2-bromo-4-(4-methoxyphenyl)selanylaniline.
What is the SMILES notation for 2-bromo-4-(4-methoxyphenyl)selanylaniline?
The canonical SMILES for 2-bromo-4-(4-methoxyphenyl)selanylaniline is COc1ccc([Se]c2ccc(N)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-(4-methoxyphenyl)selanylaniline?
The InChIKey is XDUHAIGMPYKKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOSe/c1-16-9-2-4-10(5-3-9)17-11-6-7-13(15)12(14)8-11/h2-8H,15H2,1H3.
What are the key properties of 2-bromo-4-(4-methoxyphenyl)selanylaniline?
2-bromo-4-(4-methoxyphenyl)selanylaniline has a molecular weight of 357.11 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-methoxyphenyl)selanylaniline is sourced from PubChem (CID 164681873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).