2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile

C15H17ClN4 — CID 104719425

IUPAC2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
SMILESCN1CCC(Cn2c(CCl)nc3c(C#N)cccc32)C1
InChIInChI=1S/C15H17ClN4/c1-19-6-5-11(9-19)10-20-13-4-2-3-12(8-17)15(13)18-14(20)7-16/h2-4,11H,5-7,9-10H2,1H3
InChIKeyUILFSJIVWOFFKB-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.60
Rot. Bonds3

About 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile

2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile (PubChem CID 104719425) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
PubChem CID104719425
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
SMILESCN1CCC(Cn2c(CCl)nc3c(C#N)cccc32)C1
InChIInChI=1S/C15H17ClN4/c1-19-6-5-11(9-19)10-20-13-4-2-3-12(8-17)15(13)18-14(20)7-16/h2-4,11H,5-7,9-10H2,1H3
InChIKeyUILFSJIVWOFFKB-UHFFFAOYSA-N
XLogP2.60
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.60
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-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719842
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104719479
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
6-chloro-2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 115471136
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile (CID 104719425) is 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile is CN1CCC(Cn2c(CCl)nc3c(C#N)cccc32)C1.
What is the InChIKey of 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile?
The InChIKey is UILFSJIVWOFFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-19-6-5-11(9-19)10-20-13-4-2-3-12(8-17)15(13)18-14(20)7-16/h2-4,11H,5-7,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile has a molecular weight of 288.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).