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

C13H16N2 — CID 650248

IUPAC3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-n1c(C)ccc1C
InChIInChI=1S/C13H16N2/c1-9-4-7-12(14)8-13(9)15-10(2)5-6-11(15)3/h4-8H,14H2,1-3H3
InChIKeyRKORJKONKLIMLO-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.98
Rot. Bonds1

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

3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline (PubChem CID 650248) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline
PubChem CID650248
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-n1c(C)ccc1C
InChIInChI=1S/C13H16N2/c1-9-4-7-12(14)8-13(9)15-10(2)5-6-11(15)3/h4-8H,14H2,1-3H3
InChIKeyRKORJKONKLIMLO-UHFFFAOYSA-N
XLogP2.98
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline (CID 650248) is 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline is Cc1ccc(N)cc1-n1c(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline?
The InChIKey is RKORJKONKLIMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-9-4-7-12(14)8-13(9)15-10(2)5-6-11(15)3/h4-8H,14H2,1-3H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline?
3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline has a molecular weight of 200.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-4-methylaniline is sourced from PubChem (CID 650248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).