4-(2-propan-2-ylimidazol-1-yl)aniline

C12H15N3 — CID 5305558

IUPAC4-(2-propan-2-ylimidazol-1-yl)aniline
SMILESCC(C)c1nccn1-c1ccc(N)cc1
InChIInChI=1S/C12H15N3/c1-9(2)12-14-7-8-15(12)11-5-3-10(13)4-6-11/h3-9H,13H2,1-2H3
InChIKeyPRRNTJFNAAFXNY-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.58
Rot. Bonds2

About 4-(2-propan-2-ylimidazol-1-yl)aniline

4-(2-propan-2-ylimidazol-1-yl)aniline (PubChem CID 5305558) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(2-propan-2-ylimidazol-1-yl)aniline.

Molecular Properties

Compound Name4-(2-propan-2-ylimidazol-1-yl)aniline
PubChem CID5305558
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-(2-propan-2-ylimidazol-1-yl)aniline
SMILESCC(C)c1nccn1-c1ccc(N)cc1
InChIInChI=1S/C12H15N3/c1-9(2)12-14-7-8-15(12)11-5-3-10(13)4-6-11/h3-9H,13H2,1-2H3
InChIKeyPRRNTJFNAAFXNY-UHFFFAOYSA-N
XLogP2.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylimidazol-1-yl)aniline?
The IUPAC name of 4-(2-propan-2-ylimidazol-1-yl)aniline (CID 5305558) is 4-(2-propan-2-ylimidazol-1-yl)aniline.
What is the SMILES notation for 4-(2-propan-2-ylimidazol-1-yl)aniline?
The canonical SMILES for 4-(2-propan-2-ylimidazol-1-yl)aniline is CC(C)c1nccn1-c1ccc(N)cc1.
What is the InChIKey of 4-(2-propan-2-ylimidazol-1-yl)aniline?
The InChIKey is PRRNTJFNAAFXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-9(2)12-14-7-8-15(12)11-5-3-10(13)4-6-11/h3-9H,13H2,1-2H3.
What are the key properties of 4-(2-propan-2-ylimidazol-1-yl)aniline?
4-(2-propan-2-ylimidazol-1-yl)aniline has a molecular weight of 201.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylimidazol-1-yl)aniline is sourced from PubChem (CID 5305558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).