2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide

C13H15BrClN3O — CID 65345135

IUPAC2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CC(=O)N(C)C
InChIInChI=1S/C13H15BrClN3O/c1-8(15)13-16-10-5-4-9(14)6-11(10)18(13)7-12(19)17(2)3/h4-6,8H,7H2,1-3H3
InChIKeyFLNPSWJIPOBEIU-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.19
Rot. Bonds3

About 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide

2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide (PubChem CID 65345135) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
PubChem CID65345135
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
SMILESCC(Cl)c1nc2ccc(Br)cc2n1CC(=O)N(C)C
InChIInChI=1S/C13H15BrClN3O/c1-8(15)13-16-10-5-4-9(14)6-11(10)18(13)7-12(19)17(2)3/h4-6,8H,7H2,1-3H3
InChIKeyFLNPSWJIPOBEIU-UHFFFAOYSA-N
XLogP3.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.19
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

ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
CID 115357062
2-(2-amino-6-bromobenzimidazol-1-yl)-N,N-dimethylacetamide
CID 65347169
4-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346195
1-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 65346141
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43667469
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
5-[[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 65346238
6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873445
1-[(4-bromophenyl)methyl]-6-chloro-2-(1-chloroethyl)benzimidazole
CID 115470996

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide (CID 65345135) is 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide is CC(Cl)c1nc2ccc(Br)cc2n1CC(=O)N(C)C.
What is the InChIKey of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is FLNPSWJIPOBEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-8(15)13-16-10-5-4-9(14)6-11(10)18(13)7-12(19)17(2)3/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide?
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 344.64 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 65345135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).