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

C15H19ClN4 — CID 104719527

IUPAC2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
SMILESCC(CCN(C)C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H19ClN4/c1-11(7-8-19(2)3)20-13-6-4-5-12(10-17)15(13)18-14(20)9-16/h4-6,11H,7-9H2,1-3H3
InChIKeyHFNHWOOKYOIINT-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.16
Rot. Bonds5

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

2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile (PubChem CID 104719527) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
PubChem CID104719527
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
SMILESCC(CCN(C)C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H19ClN4/c1-11(7-8-19(2)3)20-13-6-4-5-12(10-17)15(13)18-14(20)9-16/h4-6,11H,7-9H2,1-3H3
InChIKeyHFNHWOOKYOIINT-UHFFFAOYSA-N
XLogP3.16
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.16
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-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719787
2-(2-chloroethyl)-1-hexan-2-ylbenzimidazole-4-carbonitrile
CID 104719626
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 104837887
2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile
CID 104719380
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
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile (CID 104719527) is 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile is CC(CCN(C)C)n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile?
The InChIKey is HFNHWOOKYOIINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-11(7-8-19(2)3)20-13-6-4-5-12(10-17)15(13)18-14(20)9-16/h4-6,11H,7-9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile has a molecular weight of 290.80 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).