3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline

C13H15BrN2O — CID 82514607

IUPAC3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1c(C)cc(Br)c1C
InChIInChI=1S/C13H15BrN2O/c1-8-6-11(14)9(2)16(8)12-7-10(15)4-5-13(12)17-3/h4-7H,15H2,1-3H3
InChIKeyJEHORAKYBOIJJS-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.45
Rot. Bonds2

About 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline

3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline (PubChem CID 82514607) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
PubChem CID82514607
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1c(C)cc(Br)c1C
InChIInChI=1S/C13H15BrN2O/c1-8-6-11(14)9(2)16(8)12-7-10(15)4-5-13(12)17-3/h4-7H,15H2,1-3H3
InChIKeyJEHORAKYBOIJJS-UHFFFAOYSA-N
XLogP3.45
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-fluoroaniline
CID 82514596
2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
CID 39379121
3-(2,5-dihydropyrrol-1-yl)-4-methoxyaniline
CID 79689324
4-bromo-3-methoxyaniline;iron
CID 158491783
[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 66523707
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974668
3-(2,4-dimethylimidazol-1-yl)-4-methoxyaniline
CID 82512676
3-(5-amino-2-methoxyphenyl)-1H-benzimidazol-2-one
CID 82513986
4-methoxy-3-(1,2,4-triazol-1-yl)aniline
CID 82512225
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
1-(5-amino-2-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 82514238

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
The IUPAC name of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline (CID 82514607) is 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
The canonical SMILES for 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline is COc1ccc(N)cc1-n1c(C)cc(Br)c1C.
What is the InChIKey of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
The InChIKey is JEHORAKYBOIJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-8-6-11(14)9(2)16(8)12-7-10(15)4-5-13(12)17-3/h4-7H,15H2,1-3H3.
What are the key properties of 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline has a molecular weight of 295.18 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline is sourced from PubChem (CID 82514607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).