2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile

C17H14ClN3 — CID 104719189

IUPAC2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
SMILESCC(c1ccccc1)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C17H14ClN3/c1-12(13-6-3-2-4-7-13)21-15-9-5-8-14(11-19)17(15)20-16(21)10-18/h2-9,12H,10H2,1H3
InChIKeyQLXTYURCMFGWTO-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.26
Rot. Bonds3

About 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile (PubChem CID 104719189) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
PubChem CID104719189
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
SMILESCC(c1ccccc1)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C17H14ClN3/c1-12(13-6-3-2-4-7-13)21-15-9-5-8-14(11-19)17(15)20-16(21)10-18/h2-9,12H,10H2,1H3
InChIKeyQLXTYURCMFGWTO-UHFFFAOYSA-N
XLogP4.26
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.26
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-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile
CID 104719380
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
CID 104719527
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719787
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
CID 104719511
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile (CID 104719189) is 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile is CC(c1ccccc1)n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile?
The InChIKey is QLXTYURCMFGWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c1-12(13-6-3-2-4-7-13)21-15-9-5-8-14(11-19)17(15)20-16(21)10-18/h2-9,12H,10H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile has a molecular weight of 295.77 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).