2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile

C17H22ClN3 — CID 104715923

IUPAC2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCCCn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C17H22ClN3/c1-12(2)6-4-5-9-21-16-10-14(11-19)7-8-15(16)20-17(21)13(3)18/h7-8,10,12-13H,4-6,9H2,1-3H3
InChIKeyQETVPDIANINTMX-UHFFFAOYSA-N
MW303.84 g/mol
LogP5.03
Rot. Bonds6

About 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile (PubChem CID 104715923) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
PubChem CID104715923
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCCCn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C17H22ClN3/c1-12(2)6-4-5-9-21-16-10-14(11-19)7-8-15(16)20-17(21)13(3)18/h7-8,10,12-13H,4-6,9H2,1-3H3
InChIKeyQETVPDIANINTMX-UHFFFAOYSA-N
XLogP5.03
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.84
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-amino-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715156
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
CID 102699466
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715308
2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 104714701
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583
2-(1-chloroethyl)-3-[(4-methylthiophen-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715892
2-(1-chloroethyl)-1-(5-methylhexyl)imidazo[4,5-c]pyridine
CID 115326628
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
2-(1-chloroethyl)-1-(7-methyloctyl)imidazo[4,5-c]pyridine
CID 107817087

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile (CID 104715923) is 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile is CC(C)CCCCn1c(C(C)Cl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile?
The InChIKey is QETVPDIANINTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-12(2)6-4-5-9-21-16-10-14(11-19)7-8-15(16)20-17(21)13(3)18/h7-8,10,12-13H,4-6,9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile has a molecular weight of 303.84 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).