6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole

C17H16Cl2N2 — CID 115471272

IUPAC6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
SMILESCc1ccccc1C(C)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C17H16Cl2N2/c1-11-5-3-4-6-14(11)12(2)21-16-9-13(19)7-8-15(16)20-17(21)10-18/h3-9,12H,10H2,1-2H3
InChIKeyLSGKESMKHXCGNR-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.35
Rot. Bonds3

About 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole

6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole (PubChem CID 115471272) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
PubChem CID115471272
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
SMILESCc1ccccc1C(C)n1c(CCl)nc2ccc(Cl)cc21
InChIInChI=1S/C17H16Cl2N2/c1-11-5-3-4-6-14(11)12(2)21-16-9-13(19)7-8-15(16)20-17(21)10-18/h3-9,12H,10H2,1-2H3
InChIKeyLSGKESMKHXCGNR-UHFFFAOYSA-N
XLogP5.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.35
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

6-chloro-1-[1-(2-methylphenyl)ethyl]benzimidazol-2-amine
CID 115470510
5-bromo-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole
CID 63546320
2-(chloromethyl)-1-[1-(2-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 62377043
2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole
CID 106389175
6-chloro-2-(chloromethyl)-1-(3-ethylpentan-2-yl)benzimidazole
CID 113316375
6-bromo-2-(chloromethyl)-3-[1-(2-methylphenyl)ethyl]imidazo[4,5-b]pyridine
CID 79280249
6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 115471186
2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950661
6-chloro-2-(chloromethyl)-1-hexan-3-ylbenzimidazole
CID 113316350
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827
5-chloro-2-(chloromethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole
CID 43659782
6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
CID 113316386

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole (CID 115471272) is 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole is Cc1ccccc1C(C)n1c(CCl)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
The InChIKey is LSGKESMKHXCGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c1-11-5-3-4-6-14(11)12(2)21-16-9-13(19)7-8-15(16)20-17(21)10-18/h3-9,12H,10H2,1-2H3.
What are the key properties of 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole?
6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole has a molecular weight of 319.24 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-1-[1-(2-methylphenyl)ethyl]benzimidazole is sourced from PubChem (CID 115471272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).