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

C13H16N2O — CID 776878

IUPAC3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1c(C)ccc1C
InChIInChI=1S/C13H16N2O/c1-9-4-5-10(2)15(9)12-8-11(14)6-7-13(12)16-3/h4-8H,14H2,1-3H3
InChIKeyVUEBXYJBULSCQG-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.68
Rot. Bonds2

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

3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline (PubChem CID 776878) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
PubChem CID776878
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1-n1c(C)ccc1C
InChIInChI=1S/C13H16N2O/c1-9-4-5-10(2)15(9)12-8-11(14)6-7-13(12)16-3/h4-8H,14H2,1-3H3
InChIKeyVUEBXYJBULSCQG-UHFFFAOYSA-N
XLogP2.68
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline (CID 776878) is 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline is COc1ccc(N)cc1-n1c(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
The InChIKey is VUEBXYJBULSCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-4-5-10(2)15(9)12-8-11(14)6-7-13(12)16-3/h4-8H,14H2,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline?
3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline has a molecular weight of 216.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline is sourced from PubChem (CID 776878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).