2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile

C16H20ClN3 — CID 104719626

IUPAC2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
SMILESCCCCC(C)n1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H20ClN3/c1-3-4-6-12(2)20-14-8-5-7-13(11-18)16(14)19-15(20)9-10-17/h5,7-8,12H,3-4,6,9-10H2,1-2H3
InChIKeyWCDKQHPURMBJPF-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.44
Rot. Bonds6

About 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile

2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile (PubChem CID 104719626) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
PubChem CID104719626
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
SMILESCCCCC(C)n1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H20ClN3/c1-3-4-6-12(2)20-14-8-5-7-13(11-18)16(14)19-15(20)9-10-17/h5,7-8,12H,3-4,6,9-10H2,1-2H3
InChIKeyWCDKQHPURMBJPF-UHFFFAOYSA-N
XLogP4.44
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.44
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

1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
CID 104719527
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
CID 115553382
ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
CID 104719511
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189
2-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile (CID 104719626) is 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile is CCCCC(C)n1c(CCCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile?
The InChIKey is WCDKQHPURMBJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-3-4-6-12(2)20-14-8-5-7-13(11-18)16(14)19-15(20)9-10-17/h5,7-8,12H,3-4,6,9-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile?
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile has a molecular weight of 289.81 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104719626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).