2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile

C16H21ClN4 — CID 106004632

IUPAC2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
SMILESCCCN(CC)CCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H21ClN4/c1-3-8-20(4-2)9-10-21-14-7-5-6-13(12-18)16(14)19-15(21)11-17/h5-7H,3-4,8-11H2,1-2H3
InChIKeyJSVUDJNIDOSGSZ-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.38
Rot. Bonds7

About 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile

2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile (PubChem CID 106004632) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
PubChem CID106004632
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
SMILESCCCN(CC)CCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H21ClN4/c1-3-8-20(4-2)9-10-21-14-7-5-6-13(12-18)16(14)19-15(21)11-17/h5-7H,3-4,8-11H2,1-2H3
InChIKeyJSVUDJNIDOSGSZ-UHFFFAOYSA-N
XLogP3.38
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
CID 106420163
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
CID 104719926
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile (CID 106004632) is 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile is CCCN(CC)CCn1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile?
The InChIKey is JSVUDJNIDOSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-3-8-20(4-2)9-10-21-14-7-5-6-13(12-18)16(14)19-15(21)11-17/h5-7H,3-4,8-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile has a molecular weight of 304.82 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 106004632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).