2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole

C17H25ClN2 — CID 115553621

IUPAC2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
SMILESCCC(CC)(CC)n1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C17H25ClN2/c1-6-17(7-2,8-3)20-15-12(4)10-9-11-14(15)19-16(20)13(5)18/h9-11,13H,6-8H2,1-5H3
InChIKeyYUTQZLNFDQWNDY-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.57
Rot. Bonds5

About 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole

2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole (PubChem CID 115553621) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
PubChem CID115553621
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
SMILESCCC(CC)(CC)n1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C17H25ClN2/c1-6-17(7-2,8-3)20-15-12(4)10-9-11-14(15)19-16(20)13(5)18/h9-11,13H,6-8H2,1-5H3
InChIKeyYUTQZLNFDQWNDY-UHFFFAOYSA-N
XLogP5.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.57
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-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 113334002
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole
CID 115552861
2-(1-chloroethyl)-1-(3,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552926
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
7-chloro-2-[(1S)-1-chloroethyl]-1-ethylbenzimidazole
CID 93303287
7-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-amine
CID 115552225
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylbutyl)benzimidazole
CID 103463020

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole (CID 115553621) is 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole is CCC(CC)(CC)n1c(C(C)Cl)nc2cccc(C)c21.
What is the InChIKey of 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole?
The InChIKey is YUTQZLNFDQWNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-6-17(7-2,8-3)20-15-12(4)10-9-11-14(15)19-16(20)13(5)18/h9-11,13H,6-8H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole?
2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole has a molecular weight of 292.85 g/mol, XLogP of 5.57, 5 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-ethylpentan-3-yl)-7-methylbenzimidazole is sourced from PubChem (CID 115553621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).