1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine

C21H23N3 — CID 66868796

IUPAC1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine
SMILESCC(n1c(N)nc2ccc(C#Cc3ccccc3)cc21)C(C)(C)C
InChIInChI=1S/C21H23N3/c1-15(21(2,3)4)24-19-14-17(12-13-18(19)23-20(24)22)11-10-16-8-6-5-7-9-16/h5-9,12-15H,1-4H3,(H2,22,23)
InChIKeyXZGAFGROMPVJGJ-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.63
Rot. Bonds1

About 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine

1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine (PubChem CID 66868796) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine
PubChem CID66868796
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine
SMILESCC(n1c(N)nc2ccc(C#Cc3ccccc3)cc21)C(C)(C)C
InChIInChI=1S/C21H23N3/c1-15(21(2,3)4)24-19-14-17(12-13-18(19)23-20(24)22)11-10-16-8-6-5-7-9-16/h5-9,12-15H,1-4H3,(H2,22,23)
InChIKeyXZGAFGROMPVJGJ-UHFFFAOYSA-N
XLogP4.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine 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 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine (CID 66868796) is 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine is CC(n1c(N)nc2ccc(C#Cc3ccccc3)cc21)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine?
The InChIKey is XZGAFGROMPVJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-15(21(2,3)4)24-19-14-17(12-13-18(19)23-20(24)22)11-10-16-8-6-5-7-9-16/h5-9,12-15H,1-4H3,(H2,22,23).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine?
1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine has a molecular weight of 317.44 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-6-(2-phenylethynyl)benzimidazol-2-amine is sourced from PubChem (CID 66868796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).