2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile

C15H19ClN4 — CID 104719537

IUPAC2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
SMILESCN(C)C(C)(C)Cn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H19ClN4/c1-15(2,19(3)4)10-20-12-7-5-6-11(9-17)14(12)18-13(20)8-16/h5-7H,8,10H2,1-4H3
InChIKeyZEOQRNGBCUHQQH-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.99
Rot. Bonds4

About 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile

2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile (PubChem CID 104719537) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
PubChem CID104719537
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
SMILESCN(C)C(C)(C)Cn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H19ClN4/c1-15(2,19(3)4)10-20-12-7-5-6-11(9-17)14(12)18-13(20)8-16/h5-7H,8,10H2,1-4H3
InChIKeyZEOQRNGBCUHQQH-UHFFFAOYSA-N
XLogP2.99
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.99
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

1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
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2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzimidazole-4-carbonitrile
CID 106420163
2-(chloromethyl)-1-[(3-fluorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719254
2-(chloromethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719790
2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole-4-carbonitrile
CID 104719634

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile (CID 104719537) is 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile is CN(C)C(C)(C)Cn1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile?
The InChIKey is ZEOQRNGBCUHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-15(2,19(3)4)10-20-12-7-5-6-11(9-17)14(12)18-13(20)8-16/h5-7H,8,10H2,1-4H3.
What are the key properties of 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile has a molecular weight of 290.80 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).