2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole

C18H27ClN2 — CID 102906987

IUPAC2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
SMILESCc1ccc2nc(CCCl)n(CC(C(C)C)C(C)C)c2c1
InChIInChI=1S/C18H27ClN2/c1-12(2)15(13(3)4)11-21-17-10-14(5)6-7-16(17)20-18(21)8-9-19/h6-7,10,12-13,15H,8-9,11H2,1-5H3
InChIKeyKBKWTTVWPZSHMS-UHFFFAOYSA-N
MW306.88 g/mol
LogP5.05
Rot. Bonds6

About 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole

2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole (PubChem CID 102906987) has the molecular formula C18H27ClN2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
PubChem CID102906987
Molecular FormulaC18H27ClN2
Molecular Weight306.88 g/mol
Exact Mass306.19
IUPAC Name2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
SMILESCc1ccc2nc(CCCl)n(CC(C(C)C)C(C)C)c2c1
InChIInChI=1S/C18H27ClN2/c1-12(2)15(13(3)4)11-21-17-10-14(5)6-7-16(17)20-18(21)8-9-19/h6-7,10,12-13,15H,8-9,11H2,1-5H3
InChIKeyKBKWTTVWPZSHMS-UHFFFAOYSA-N
XLogP5.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.88
LogP ≤ 55.05
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)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906911
[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]methanol
CID 165416489
6-chloro-2-(2-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 115471463
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
6-bromo-2-(2-chloroethyl)-3-(3-methyl-2-propan-2-ylbutyl)imidazo[4,5-b]pyridine
CID 102906922
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238
2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 62376867
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
1-(3-bromo-5-methylphenyl)-2-(2-chloroethyl)-6-methylbenzimidazole
CID 107576187

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole (CID 102906987) is 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole is Cc1ccc2nc(CCCl)n(CC(C(C)C)C(C)C)c2c1.
What is the InChIKey of 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
The InChIKey is KBKWTTVWPZSHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2/c1-12(2)15(13(3)4)11-21-17-10-14(5)6-7-16(17)20-18(21)8-9-19/h6-7,10,12-13,15H,8-9,11H2,1-5H3.
What are the key properties of 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole?
2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole has a molecular weight of 306.88 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole is sourced from PubChem (CID 102906987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).