2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole

C16H22ClIN2 — CID 102906948

IUPAC2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
SMILESCC(C)C(Cn1c(CCl)nc2cc(I)ccc21)C(C)C
InChIInChI=1S/C16H22ClIN2/c1-10(2)13(11(3)4)9-20-15-6-5-12(18)7-14(15)19-16(20)8-17/h5-7,10-11,13H,8-9H2,1-4H3
InChIKeyOZOJKAXOUNKHCV-UHFFFAOYSA-N
MW404.72 g/mol
LogP5.31
Rot. Bonds5

About 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole

2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole (PubChem CID 102906948) has the molecular formula C16H22ClIN2 and a molecular weight of 404.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
PubChem CID102906948
Molecular FormulaC16H22ClIN2
Molecular Weight404.72 g/mol
Exact Mass404.05
IUPAC Name2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
SMILESCC(C)C(Cn1c(CCl)nc2cc(I)ccc21)C(C)C
InChIInChI=1S/C16H22ClIN2/c1-10(2)13(11(3)4)9-20-15-6-5-12(18)7-14(15)19-16(20)8-17/h5-7,10-11,13H,8-9H2,1-4H3
InChIKeyOZOJKAXOUNKHCV-UHFFFAOYSA-N
XLogP5.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
CID 113475683
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906911
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906987
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
CID 66082419
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine
CID 66081448
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-(chloromethyl)-5-iodo-1-(2-methyl-2-thiophen-2-ylpropyl)benzimidazole
CID 80522671
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole (CID 102906948) is 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole is CC(C)C(Cn1c(CCl)nc2cc(I)ccc21)C(C)C.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The InChIKey is OZOJKAXOUNKHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClIN2/c1-10(2)13(11(3)4)9-20-15-6-5-12(18)7-14(15)19-16(20)8-17/h5-7,10-11,13H,8-9H2,1-4H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole has a molecular weight of 404.72 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole is sourced from PubChem (CID 102906948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).