2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile

C17H20ClN3 — CID 104715836

IUPAC2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile
SMILESCC1CC(C)CC(n2c(CCl)nc3ccc(C#N)cc32)C1
InChIInChI=1S/C17H20ClN3/c1-11-5-12(2)7-14(6-11)21-16-8-13(10-19)3-4-15(16)20-17(21)9-18/h3-4,8,11-12,14H,5-7,9H2,1-2H3
InChIKeyNJKOKFKJSDNPRG-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.64
Rot. Bonds2

About 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile

2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile (PubChem CID 104715836) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile
PubChem CID104715836
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile
SMILESCC1CC(C)CC(n2c(CCl)nc3ccc(C#N)cc32)C1
InChIInChI=1S/C17H20ClN3/c1-11-5-12(2)7-14(6-11)21-16-8-13(10-19)3-4-15(16)20-17(21)9-18/h3-4,8,11-12,14H,5-7,9H2,1-2H3
InChIKeyNJKOKFKJSDNPRG-UHFFFAOYSA-N
XLogP4.64
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-(3,5-dimethylcyclohexyl)-6-fluorobenzimidazole
CID 64732903
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
6-chloro-2-(chloromethyl)-1-(3-methylcyclopentyl)benzimidazole
CID 114548595
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
CID 143699867
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104715332
2-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile
CID 106259224
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
6-chloro-2-(chloromethyl)-1-(1,2-dimethylpiperidin-4-yl)benzimidazole
CID 115471775

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile (CID 104715836) is 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile is CC1CC(C)CC(n2c(CCl)nc3ccc(C#N)cc32)C1.
What is the InChIKey of 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile?
The InChIKey is NJKOKFKJSDNPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-11-5-12(2)7-14(6-11)21-16-8-13(10-19)3-4-15(16)20-17(21)9-18/h3-4,8,11-12,14H,5-7,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile has a molecular weight of 301.82 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).