5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole

C15H19BrClN3 — CID 60855956

IUPAC5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCN1CCC(Cn2c(CCCl)nc3cc(Br)ccc32)C1
InChIInChI=1S/C15H19BrClN3/c1-19-7-5-11(9-19)10-20-14-3-2-12(16)8-13(14)18-15(20)4-6-17/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyUORILXRPLKXFHO-UHFFFAOYSA-N
MW356.70 g/mol
LogP3.53
Rot. Bonds4

About 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole

5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole (PubChem CID 60855956) has the molecular formula C15H19BrClN3 and a molecular weight of 356.70 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
PubChem CID60855956
Molecular FormulaC15H19BrClN3
Molecular Weight356.70 g/mol
Exact Mass355.05
IUPAC Name5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
SMILESCN1CCC(Cn2c(CCCl)nc3cc(Br)ccc32)C1
InChIInChI=1S/C15H19BrClN3/c1-19-7-5-11(9-19)10-20-14-3-2-12(16)8-13(14)18-15(20)4-6-17/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyUORILXRPLKXFHO-UHFFFAOYSA-N
XLogP3.53
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 53.53
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

5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-[5-bromo-1-(cyclopentylmethyl)benzimidazol-2-yl]ethanol
CID 58189371
6-chloro-2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 115471136
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
5-bromo-2-(2-chloroethyl)-1-(3-ethoxypropyl)benzimidazole
CID 43666524
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
5-bromo-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 43666409
5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole
CID 82728645
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 63330507
2-(2-chloroethyl)-6-methyl-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79278922

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole (CID 60855956) is 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole is CN1CCC(Cn2c(CCCl)nc3cc(Br)ccc32)C1.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole?
The InChIKey is UORILXRPLKXFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3/c1-19-7-5-11(9-19)10-20-14-3-2-12(16)8-13(14)18-15(20)4-6-17/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole?
5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole has a molecular weight of 356.70 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole is sourced from PubChem (CID 60855956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).