2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole

C16H23ClN2 — CID 115553382

IUPAC2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
SMILESCCCCC(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C16H23ClN2/c1-4-5-8-13(3)19-15(10-11-17)18-14-9-6-7-12(2)16(14)19/h6-7,9,13H,4-5,8,10-11H2,1-3H3
InChIKeyMWSFDPHGOCZVSV-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.88
Rot. Bonds6

About 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole

2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole (PubChem CID 115553382) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
PubChem CID115553382
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
SMILESCCCCC(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C16H23ClN2/c1-4-5-8-13(3)19-15(10-11-17)18-14-9-6-7-12(2)16(14)19/h6-7,9,13H,4-5,8,10-11H2,1-3H3
InChIKeyMWSFDPHGOCZVSV-UHFFFAOYSA-N
XLogP4.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.88
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-(2-chloroethyl)-7-methyl-1-(4-methylhexan-2-yl)benzimidazole
CID 115553640
2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 115552669
7-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 63545795
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553192
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112311
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626
2-(2-chloroethyl)-1-octan-2-ylimidazo[4,5-c]pyridine
CID 79292173
2-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole
CID 63546138
2-(chloromethyl)-7-methyl-1-(2-methylpentan-3-yl)benzimidazole
CID 113334040
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole (CID 115553382) is 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole is CCCCC(C)n1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole?
The InChIKey is MWSFDPHGOCZVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-4-5-8-13(3)19-15(10-11-17)18-14-9-6-7-12(2)16(14)19/h6-7,9,13H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole?
2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole has a molecular weight of 278.83 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole is sourced from PubChem (CID 115553382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).