2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole

C₁₆H₂₁ClN₂ — CID 114281469

About 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole

2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole (PubChem CID 114281469) has the molecular formula C₁₆H₂₁ClN₂ and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole.

Molecular Properties

• Compound Name: 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole
• PubChem CID: 114281469
• Molecular Formula: C₁₆H₂₁ClN₂
• Molecular Weight: 276.81 g/mol
• Exact Mass: 276.14
• IUPAC Name: 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole
• SMILES: Cc1cc2nc(CCl)n(C(C)(C)C3CC3)c2cc1C
• InChI: InChI=1S/C16H21ClN2/c1-10-7-13-14(8-11(10)2)19(15(9-17)18-13)16(3,4)12-5-6-12/h7-8,12H,5-6,9H2,1-4H3
• InChIKey: IQFPBNULCOZDNY-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.81
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole?

The IUPAC name of 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole (CID 114281469) is 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole.

What is the SMILES notation for 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole?

The canonical SMILES for 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole is Cc1cc2nc(CCl)n(C(C)(C)C3CC3)c2cc1C.

What is the InChIKey of 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole?

The InChIKey is IQFPBNULCOZDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-10-7-13-14(8-11(10)2)19(15(9-17)18-13)16(3,4)12-5-6-12/h7-8,12H,5-6,9H2,1-4H3.

What are the key properties of 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole?

2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole has a molecular weight of 276.81 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-1-(2-cyclopropylpropan-2-yl)-5,6-dimethylbenzimidazole is sourced from PubChem (CID 114281469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114281469 — identifiers, structure, computed properties (public domain)

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