2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole

C13H16ClIN2O — CID 66082460

IUPAC2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
SMILESCOCCC(C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H16ClIN2O/c1-9(5-6-18-2)17-12-4-3-10(15)7-11(12)16-13(17)8-14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRTXFEQHLMZPQER-UHFFFAOYSA-N
MW378.64 g/mol
LogP3.98
Rot. Bonds5

About 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole

2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole (PubChem CID 66082460) has the molecular formula C13H16ClIN2O and a molecular weight of 378.64 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
PubChem CID66082460
Molecular FormulaC13H16ClIN2O
Molecular Weight378.64 g/mol
Exact Mass378.00
IUPAC Name2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole
SMILESCOCCC(C)n1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H16ClIN2O/c1-9(5-6-18-2)17-12-4-3-10(15)7-11(12)16-13(17)8-14/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRTXFEQHLMZPQER-UHFFFAOYSA-N
XLogP3.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.64
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66081844
2-(chloromethyl)-5-iodo-1-(1-methoxypentan-2-yl)benzimidazole
CID 66080675
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
CID 43660026
2-(2-chloroethyl)-5-iodo-1-(6-methylheptan-2-yl)benzimidazole
CID 66082234
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N,3-trimethylbutan-1-amine
CID 66081448
5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-amine
CID 66081185
2-(chloromethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081645
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethylpropanamide
CID 66080655
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
CID 66081871
2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole
CID 115502169

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole (CID 66082460) is 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole is COCCC(C)n1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole?
The InChIKey is RTXFEQHLMZPQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O/c1-9(5-6-18-2)17-12-4-3-10(15)7-11(12)16-13(17)8-14/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole?
2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole has a molecular weight of 378.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-(4-methoxybutan-2-yl)benzimidazole is sourced from PubChem (CID 66082460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).