4-(benzimidazol-1-yl)aniline

C13H11N3 — CID 5328453

IUPAC4-(benzimidazol-1-yl)aniline
SMILESNc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C13H11N3/c14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16/h1-9H,14H2
InChIKeyDWYMPMWWYZEKLQ-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.61
Rot. Bonds1

About 4-(benzimidazol-1-yl)aniline

4-(benzimidazol-1-yl)aniline (PubChem CID 5328453) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)aniline.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)aniline
PubChem CID5328453
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name4-(benzimidazol-1-yl)aniline
SMILESNc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C13H11N3/c14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16/h1-9H,14H2
InChIKeyDWYMPMWWYZEKLQ-UHFFFAOYSA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.61
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-(benzimidazol-1-yl)aniline?
The IUPAC name of 4-(benzimidazol-1-yl)aniline (CID 5328453) is 4-(benzimidazol-1-yl)aniline.
What is the SMILES notation for 4-(benzimidazol-1-yl)aniline?
The canonical SMILES for 4-(benzimidazol-1-yl)aniline is Nc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 4-(benzimidazol-1-yl)aniline?
The InChIKey is DWYMPMWWYZEKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16/h1-9H,14H2.
What are the key properties of 4-(benzimidazol-1-yl)aniline?
4-(benzimidazol-1-yl)aniline has a molecular weight of 209.25 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)aniline is sourced from PubChem (CID 5328453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).