2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole

C15H21ClN2 — CID 114041718

IUPAC2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
SMILESCCC(CC)n1c(C(C)Cl)nc2c(C)cccc21
InChIInChI=1S/C15H21ClN2/c1-5-12(6-2)18-13-9-7-8-10(3)14(13)17-15(18)11(4)16/h7-9,11-12H,5-6H2,1-4H3
InChIKeyJKDPEHOUEGRGKQ-UHFFFAOYSA-N
MW264.80 g/mol
LogP5.01
Rot. Bonds4

About 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole

2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole (PubChem CID 114041718) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
PubChem CID114041718
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
SMILESCCC(CC)n1c(C(C)Cl)nc2c(C)cccc21
InChIInChI=1S/C15H21ClN2/c1-5-12(6-2)18-13-9-7-8-10(3)14(13)17-15(18)11(4)16/h7-9,11-12H,5-6H2,1-4H3
InChIKeyJKDPEHOUEGRGKQ-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790347
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838352
2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
CID 114041864
4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 114041799
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-heptan-3-yl-1,4-dimethylbenzimidazole
CID 22734816
2-(1-chloroethyl)-1-hexan-3-yl-5-methylbenzimidazole
CID 55221405
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-(1-chloroethyl)-7-methyl-3-(4-methylhexan-2-yl)imidazo[4,5-b]pyridine
CID 79293898
2-(chloromethyl)-1-(1-cyclobutylethyl)-4-methylbenzimidazole
CID 114041872

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole (CID 114041718) is 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole is CCC(CC)n1c(C(C)Cl)nc2c(C)cccc21.
What is the InChIKey of 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole?
The InChIKey is JKDPEHOUEGRGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-5-12(6-2)18-13-9-7-8-10(3)14(13)17-15(18)11(4)16/h7-9,11-12H,5-6H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole?
2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole has a molecular weight of 264.80 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole is sourced from PubChem (CID 114041718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).