2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline

C25H25N3 — CID 24758930

IUPAC2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline
SMILESCC(C)(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4N)cc3[nH]2)cc1
InChIInChI=1S/C25H25N3/c1-25(2,3)19-12-8-17(9-13-19)10-15-24-27-22-14-11-18(16-23(22)28-24)20-6-4-5-7-21(20)26/h4-16H,26H2,1-3H3,(H,27,28)/b15-10+
InChIKeyXHARVNDXBPUMDR-XNTDXEJSSA-N
MW367.50 g/mol
LogP6.28
Rot. Bonds3

About 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline

2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline (PubChem CID 24758930) has the molecular formula C25H25N3 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline
PubChem CID24758930
Molecular FormulaC25H25N3
Molecular Weight367.50 g/mol
Exact Mass367.20
IUPAC Name2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline
SMILESCC(C)(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4N)cc3[nH]2)cc1
InChIInChI=1S/C25H25N3/c1-25(2,3)19-12-8-17(9-13-19)10-15-24-27-22-14-11-18(16-23(22)28-24)20-6-4-5-7-21(20)26/h4-16H,26H2,1-3H3,(H,27,28)/b15-10+
InChIKeyXHARVNDXBPUMDR-XNTDXEJSSA-N
XLogP6.28
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.50
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline?
The IUPAC name of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline (CID 24758930) is 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline.
What is the SMILES notation for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline?
The canonical SMILES for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline is CC(C)(C)c1ccc(/C=C/c2nc3ccc(-c4ccccc4N)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline?
The InChIKey is XHARVNDXBPUMDR-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H25N3/c1-25(2,3)19-12-8-17(9-13-19)10-15-24-27-22-14-11-18(16-23(22)28-24)20-6-4-5-7-21(20)26/h4-16H,26H2,1-3H3,(H,27,28)/b15-10+.
What are the key properties of 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline?
2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline has a molecular weight of 367.50 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]aniline is sourced from PubChem (CID 24758930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).