2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole

C16H23ClN2 — CID 114041815

IUPAC2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole
SMILESCCC(CC)(CC)n1c(CCl)nc2c(C)cccc21
InChIInChI=1S/C16H23ClN2/c1-5-16(6-2,7-3)19-13-10-8-9-12(4)15(13)18-14(19)11-17/h8-10H,5-7,11H2,1-4H3
InChIKeyYQWJXURRWBQPRO-UHFFFAOYSA-N
MW278.83 g/mol
LogP5.01
Rot. Bonds5

About 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole

2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole (PubChem CID 114041815) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole
PubChem CID114041815
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole
SMILESCCC(CC)(CC)n1c(CCl)nc2c(C)cccc21
InChIInChI=1S/C16H23ClN2/c1-5-16(6-2,7-3)19-13-10-8-9-12(4)15(13)18-14(19)11-17/h8-10H,5-7,11H2,1-4H3
InChIKeyYQWJXURRWBQPRO-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.83
LogP ≤ 55.01
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-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
CID 114041864
2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole
CID 106330376
2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431948
2-(chloromethyl)-1-(1-cyclobutylethyl)-4-methylbenzimidazole
CID 114041872
2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 114041823
2-(chloromethyl)-1-[2-(furan-2-yl)ethyl]-4-methylbenzimidazole
CID 114041763
2-dodecyl-1,4-dimethylbenzimidazole
CID 22734767
5-bromo-2-(chloromethyl)-1-(3-ethylpentan-3-yl)-6-fluorobenzimidazole
CID 66088103
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097695
2-(2-chloroethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106432078
3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide
CID 106097646
1,4-dimethyl-2-(3-methylbutyl)benzimidazole
CID 22734749

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole (CID 114041815) is 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole is CCC(CC)(CC)n1c(CCl)nc2c(C)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole?
The InChIKey is YQWJXURRWBQPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-5-16(6-2,7-3)19-13-10-8-9-12(4)15(13)18-14(19)11-17/h8-10H,5-7,11H2,1-4H3.
What are the key properties of 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole?
2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole has a molecular weight of 278.83 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole is sourced from PubChem (CID 114041815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).