2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile

C16H20ClN3O — CID 106005131

IUPAC2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
SMILESCC(C)OCCCCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H20ClN3O/c1-12(2)21-9-4-3-8-20-14-7-5-6-13(11-18)16(14)19-15(20)10-17/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyJROARJWJSJRLJQ-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.85
Rot. Bonds7

About 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile (PubChem CID 106005131) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
PubChem CID106005131
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
SMILESCC(C)OCCCCn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C16H20ClN3O/c1-12(2)21-9-4-3-8-20-14-7-5-6-13(11-18)16(14)19-15(20)10-17/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyJROARJWJSJRLJQ-UHFFFAOYSA-N
XLogP3.85
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
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-(2-chloroethyl)-1-(3-methoxypropyl)benzimidazole-4-carbonitrile
CID 104719349
2-(chloromethyl)-1-[3-(triazol-1-yl)propyl]benzimidazole-4-carbonitrile
CID 104719926
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
CID 104719711
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile (CID 106005131) is 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile is CC(C)OCCCCn1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile?
The InChIKey is JROARJWJSJRLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-12(2)21-9-4-3-8-20-14-7-5-6-13(11-18)16(14)19-15(20)10-17/h5-7,12H,3-4,8-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile has a molecular weight of 305.81 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 106005131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).