2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone

C12H13N3O — CID 110463028

IUPAC2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H13N3O/c1-9-14-6-7-15(9)12(16)8-10-2-4-11(13)5-3-10/h2-7H,8,13H2,1H3
InChIKeyXEJWCGFRDLBCGO-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.66
Rot. Bonds2

About 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone

2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone (PubChem CID 110463028) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone
PubChem CID110463028
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H13N3O/c1-9-14-6-7-15(9)12(16)8-10-2-4-11(13)5-3-10/h2-7H,8,13H2,1H3
InChIKeyXEJWCGFRDLBCGO-UHFFFAOYSA-N
XLogP1.66
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone 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 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone (CID 110463028) is 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone is Cc1nccn1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone?
The InChIKey is XEJWCGFRDLBCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-14-6-7-15(9)12(16)8-10-2-4-11(13)5-3-10/h2-7H,8,13H2,1H3.
What are the key properties of 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone?
2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone has a molecular weight of 215.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 110463028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).