2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole

C14H18ClN3 — CID 54949887

IUPAC2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2C1CCN(C)C1
InChIInChI=1S/C14H18ClN3/c1-10-3-4-13-12(7-10)16-14(8-15)18(13)11-5-6-17(2)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyHYGLUIMVKKFSJE-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.96
Rot. Bonds2

About 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole

2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole (PubChem CID 54949887) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
PubChem CID54949887
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2C1CCN(C)C1
InChIInChI=1S/C14H18ClN3/c1-10-3-4-13-12(7-10)16-14(8-15)18(13)11-5-6-17(2)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyHYGLUIMVKKFSJE-UHFFFAOYSA-N
XLogP2.96
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.96
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)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 103593490
5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667815
2-(chloromethyl)-6-methyl-3-(1-methylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 79301434
2-(2-chloroethyl)-1-cyclohexyl-5-methylbenzimidazole
CID 43666518
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
CID 43667427
2-(3-chloropropyl)-1-cyclopropyl-5-methylbenzimidazole
CID 60783894
2-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxylic acid
CID 61465273
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837772

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole (CID 54949887) is 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole is Cc1ccc2c(c1)nc(CCl)n2C1CCN(C)C1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The InChIKey is HYGLUIMVKKFSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10-3-4-13-12(7-10)16-14(8-15)18(13)11-5-6-17(2)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole?
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole has a molecular weight of 263.77 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole is sourced from PubChem (CID 54949887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).