2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole

C14H16ClIN2 — CID 113475683

IUPAC2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
SMILESCC(Cn1c(CCl)nc2cc(I)ccc21)C1CC1
InChIInChI=1S/C14H16ClIN2/c1-9(10-2-3-10)8-18-13-5-4-11(16)6-12(13)17-14(18)7-15/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyAECRUPREUNKWLK-UHFFFAOYSA-N
MW374.65 g/mol
LogP4.43
Rot. Bonds4

About 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole

2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole (PubChem CID 113475683) has the molecular formula C14H16ClIN2 and a molecular weight of 374.65 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
PubChem CID113475683
Molecular FormulaC14H16ClIN2
Molecular Weight374.65 g/mol
Exact Mass374.00
IUPAC Name2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
SMILESCC(Cn1c(CCl)nc2cc(I)ccc21)C1CC1
InChIInChI=1S/C14H16ClIN2/c1-9(10-2-3-10)8-18-13-5-4-11(16)6-12(13)17-14(18)7-15/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyAECRUPREUNKWLK-UHFFFAOYSA-N
XLogP4.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 54.43
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)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081645
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(1-chloroethyl)-1-(2-cyclopropylpropyl)-5-methylbenzimidazole
CID 113475669
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
CID 66082419
2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
CID 66081249
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
CID 107164719
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole (CID 113475683) is 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole is CC(Cn1c(CCl)nc2cc(I)ccc21)C1CC1.
What is the InChIKey of 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole?
The InChIKey is AECRUPREUNKWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2/c1-9(10-2-3-10)8-18-13-5-4-11(16)6-12(13)17-14(18)7-15/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole?
2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole has a molecular weight of 374.65 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole is sourced from PubChem (CID 113475683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).