2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole

C17H17ClN2 — CID 43667104

IUPAC2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole
SMILESCc1cc(C)cc(-n2c(C(C)Cl)nc3ccccc32)c1
InChIInChI=1S/C17H17ClN2/c1-11-8-12(2)10-14(9-11)20-16-7-5-4-6-15(16)19-17(20)13(3)18/h4-10,13H,1-3H3
InChIKeyZYMXRKCSUVDYIY-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.94
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole

2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole (PubChem CID 43667104) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole
PubChem CID43667104
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole
SMILESCc1cc(C)cc(-n2c(C(C)Cl)nc3ccccc32)c1
InChIInChI=1S/C17H17ClN2/c1-11-8-12(2)10-14(9-11)20-16-7-5-4-6-15(16)19-17(20)13(3)18/h4-10,13H,1-3H3
InChIKeyZYMXRKCSUVDYIY-UHFFFAOYSA-N
XLogP4.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-(3-chlorophenyl)benzimidazole
CID 43666718
4-chloro-2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole
CID 104837546
6-bromo-1-(3-bromo-5-methylphenyl)-2-(1-chloroethyl)benzimidazole
CID 107576139
2-(1-chloroethyl)-1-(2-propan-2-ylphenyl)benzimidazole
CID 43667330
2-(1-chloroethyl)-1-(2,3-dihydro-1H-inden-5-yl)benzimidazole
CID 43667336
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
2-(1-chloroethyl)-1-(2-iodophenyl)benzimidazole
CID 43666841
2-(1-chloroethyl)-1-(2,6-dichloro-4-fluorophenyl)benzimidazole
CID 83079081
5-chloro-2-(1-chloroethyl)-1-phenylbenzimidazole
CID 43667015
1-(2-bromo-4-chlorophenyl)-2-(1-chloroethyl)benzimidazole
CID 81275735
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-methylbenzimidazole
CID 43666722
2-[(1R)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93257413

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole (CID 43667104) is 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole is Cc1cc(C)cc(-n2c(C(C)Cl)nc3ccccc32)c1.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole?
The InChIKey is ZYMXRKCSUVDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-11-8-12(2)10-14(9-11)20-16-7-5-4-6-15(16)19-17(20)13(3)18/h4-10,13H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole?
2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole has a molecular weight of 284.79 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole is sourced from PubChem (CID 43667104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).