2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole

C16H16ClN3 — CID 115553000

IUPAC2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole
SMILESCc1cccc2nc(CCl)n(C(C)c3ccncc3)c12
InChIInChI=1S/C16H16ClN3/c1-11-4-3-5-14-16(11)20(15(10-17)19-14)12(2)13-6-8-18-9-7-13/h3-9,12H,10H2,1-2H3
InChIKeyYRVRQRKYRZTDEB-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.09
Rot. Bonds3

About 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole

2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole (PubChem CID 115553000) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole
PubChem CID115553000
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole
SMILESCc1cccc2nc(CCl)n(C(C)c3ccncc3)c12
InChIInChI=1S/C16H16ClN3/c1-11-4-3-5-14-16(11)20(15(10-17)19-14)12(2)13-6-8-18-9-7-13/h3-9,12H,10H2,1-2H3
InChIKeyYRVRQRKYRZTDEB-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(chloromethyl)-7-methyl-1-(2-methylpentan-3-yl)benzimidazole
CID 113334040
2-(2-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 43667584
2-(chloromethyl)-3-(1-phenylethyl)imidazo[4,5-b]pyridine
CID 79289366
2-(chloromethyl)-6,7-difluoro-1-(1-pyridin-3-ylethyl)benzimidazole
CID 62533559
2-(chloromethyl)-7-methyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763412
7-chloro-2-(chloromethyl)-1-[1-(5-methylthiophen-2-yl)ethyl]benzimidazole
CID 61477720
2-(chloromethyl)-1-(1-pyridin-3-ylethyl)imidazo[4,5-c]pyridine
CID 79292162
2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 115552669
2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole
CID 115552801
1-(2-chloro-4-iodophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 107607310
2-(chloromethyl)-1-(3-chloro-2-methylphenyl)-7-methylbenzimidazole
CID 115552935

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole (CID 115553000) is 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole is Cc1cccc2nc(CCl)n(C(C)c3ccncc3)c12.
What is the InChIKey of 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole?
The InChIKey is YRVRQRKYRZTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-11-4-3-5-14-16(11)20(15(10-17)19-14)12(2)13-6-8-18-9-7-13/h3-9,12H,10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole?
2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole has a molecular weight of 285.78 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole is sourced from PubChem (CID 115553000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).