2-propyl-1H-benzimidazole

C40H48N8 — CID 139052449

IUPAC2-propyl-1H-benzimidazole
SMILESCCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1
InChIInChI=1S/4C10H12N2/c4*1-2-5-10-11-8-6-3-4-7-9(8)12-10/h4*3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyHEJFFMPDXXIOLX-UHFFFAOYSA-N
MW640.88 g/mol
LogP10.06
Rot. Bonds8

About 2-propyl-1H-benzimidazole

2-propyl-1H-benzimidazole (PubChem CID 139052449) has the molecular formula C40H48N8 and a molecular weight of 640.88 g/mol. Its IUPAC name is 2-propyl-1H-benzimidazole.

Molecular Properties

Compound Name2-propyl-1H-benzimidazole
PubChem CID139052449
Molecular FormulaC40H48N8
Molecular Weight640.88 g/mol
Exact Mass640.40
IUPAC Name2-propyl-1H-benzimidazole
SMILESCCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1
InChIInChI=1S/4C10H12N2/c4*1-2-5-10-11-8-6-3-4-7-9(8)12-10/h4*3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyHEJFFMPDXXIOLX-UHFFFAOYSA-N
XLogP10.06
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-propyl-1H-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-propyl-1H-benzimidazole?
The IUPAC name of 2-propyl-1H-benzimidazole (CID 139052449) is 2-propyl-1H-benzimidazole.
What is the SMILES notation for 2-propyl-1H-benzimidazole?
The canonical SMILES for 2-propyl-1H-benzimidazole is CCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1.CCCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-propyl-1H-benzimidazole?
The InChIKey is HEJFFMPDXXIOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H12N2/c4*1-2-5-10-11-8-6-3-4-7-9(8)12-10/h4*3-4,6-7H,2,5H2,1H3,(H,11,12).
What are the key properties of 2-propyl-1H-benzimidazole?
2-propyl-1H-benzimidazole has a molecular weight of 640.88 g/mol, XLogP of 10.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1H-benzimidazole is sourced from PubChem (CID 139052449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).