2-tert-butyl-7-methyl-3aH-benzimidazole

C12H16N2 — CID 58082047

IUPAC2-tert-butyl-7-methyl-3aH-benzimidazole
SMILESCC1=CC=CC2N=C(C(C)(C)C)N=C12
InChIInChI=1S/C12H16N2/c1-8-6-5-7-9-10(8)14-11(13-9)12(2,3)4/h5-7,9H,1-4H3
InChIKeyXMRIEJDLJDVQKF-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.77
Rot. Bonds

About 2-tert-butyl-7-methyl-3aH-benzimidazole

2-tert-butyl-7-methyl-3aH-benzimidazole (PubChem CID 58082047) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-3aH-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-7-methyl-3aH-benzimidazole
PubChem CID58082047
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-tert-butyl-7-methyl-3aH-benzimidazole
SMILESCC1=CC=CC2N=C(C(C)(C)C)N=C12
InChIInChI=1S/C12H16N2/c1-8-6-5-7-9-10(8)14-11(13-9)12(2,3)4/h5-7,9H,1-4H3
InChIKeyXMRIEJDLJDVQKF-UHFFFAOYSA-N
XLogP2.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-7-methyl-3aH-benzimidazole 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-tert-butyl-7-methyl-3aH-benzimidazole?
The IUPAC name of 2-tert-butyl-7-methyl-3aH-benzimidazole (CID 58082047) is 2-tert-butyl-7-methyl-3aH-benzimidazole.
What is the SMILES notation for 2-tert-butyl-7-methyl-3aH-benzimidazole?
The canonical SMILES for 2-tert-butyl-7-methyl-3aH-benzimidazole is CC1=CC=CC2N=C(C(C)(C)C)N=C12.
What is the InChIKey of 2-tert-butyl-7-methyl-3aH-benzimidazole?
The InChIKey is XMRIEJDLJDVQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-8-6-5-7-9-10(8)14-11(13-9)12(2,3)4/h5-7,9H,1-4H3.
What are the key properties of 2-tert-butyl-7-methyl-3aH-benzimidazole?
2-tert-butyl-7-methyl-3aH-benzimidazole has a molecular weight of 188.27 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-methyl-3aH-benzimidazole is sourced from PubChem (CID 58082047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).