6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole

C14H14BrClN4 — CID 65346012

IUPAC6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
SMILESCn1ccnc1CCn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C14H14BrClN4/c1-19-7-5-17-13(19)4-6-20-12-8-10(15)2-3-11(12)18-14(20)9-16/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyGKSOKCYZSQZNDP-UHFFFAOYSA-N
MW353.65 g/mol
LogP3.51
Rot. Bonds4

About 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole

6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole (PubChem CID 65346012) has the molecular formula C14H14BrClN4 and a molecular weight of 353.65 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
PubChem CID65346012
Molecular FormulaC14H14BrClN4
Molecular Weight353.65 g/mol
Exact Mass352.01
IUPAC Name6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
SMILESCn1ccnc1CCn1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C14H14BrClN4/c1-19-7-5-17-13(19)4-6-20-12-8-10(15)2-3-11(12)18-14(20)9-16/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyGKSOKCYZSQZNDP-UHFFFAOYSA-N
XLogP3.51
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.65
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 115471397
5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295484
2-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346474
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
2-(chloromethyl)-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]imidazo[4,5-b]pyridine
CID 115322937
6-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 115471398
6-bromo-2-(chloromethyl)-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 65346157
6-bromo-2-(chloromethyl)-1-(2-methyl-2-methylsulfanylpropyl)benzimidazole
CID 113479176
4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326623
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylacetamide
CID 65345086
2-[2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346520

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole (CID 65346012) is 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole is Cn1ccnc1CCn1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole?
The InChIKey is GKSOKCYZSQZNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4/c1-19-7-5-17-13(19)4-6-20-12-8-10(15)2-3-11(12)18-14(20)9-16/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole?
6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole has a molecular weight of 353.65 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole is sourced from PubChem (CID 65346012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).