3-(2,5-dimethylpyrrol-1-yl)aniline

C12H14N2 — CID 648465

IUPAC3-(2,5-dimethylpyrrol-1-yl)aniline
SMILESCc1ccc(C)n1-c1cccc(N)c1
InChIInChI=1S/C12H14N2/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,13H2,1-2H3
InChIKeyPFZUTDHSWLXVSZ-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.68
Rot. Bonds1

About 3-(2,5-dimethylpyrrol-1-yl)aniline

3-(2,5-dimethylpyrrol-1-yl)aniline (PubChem CID 648465) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)aniline.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)aniline
PubChem CID648465
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)aniline
SMILESCc1ccc(C)n1-c1cccc(N)c1
InChIInChI=1S/C12H14N2/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,13H2,1-2H3
InChIKeyPFZUTDHSWLXVSZ-UHFFFAOYSA-N
XLogP2.68
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.68
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)aniline 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)aniline?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)aniline (CID 648465) is 3-(2,5-dimethylpyrrol-1-yl)aniline.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)aniline?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)aniline is Cc1ccc(C)n1-c1cccc(N)c1.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)aniline?
The InChIKey is PFZUTDHSWLXVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,13H2,1-2H3.
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)aniline?
3-(2,5-dimethylpyrrol-1-yl)aniline has a molecular weight of 186.26 g/mol, XLogP of 2.68, 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)aniline is sourced from PubChem (CID 648465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).