1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole

C12H14Cl2N2 — CID 104837361

IUPAC1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
SMILESCCC(C)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C12H14Cl2N2/c1-3-8(2)16-10-6-4-5-9(14)12(10)15-11(16)7-13/h4-6,8H,3,7H2,1-2H3
InChIKeyAAIYIPCVFVMCLQ-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.40
Rot. Bonds3

About 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole

1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole (PubChem CID 104837361) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
PubChem CID104837361
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
SMILESCCC(C)n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C12H14Cl2N2/c1-3-8(2)16-10-6-4-5-9(14)12(10)15-11(16)7-13/h4-6,8H,3,7H2,1-2H3
InChIKeyAAIYIPCVFVMCLQ-UHFFFAOYSA-N
XLogP4.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.40
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

4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838350
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 104838576
4-chloro-2-(2-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838349
4-chloro-2-(chloromethyl)-1-(2-methyl-1-thiophen-2-ylpropyl)benzimidazole
CID 104837884
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 104837887
1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
CID 60789840
4-chloro-2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)benzimidazole
CID 104838671
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
CID 104719194
4-chloro-2-(2-chloroethyl)-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 104838120
4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838352

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole?
The IUPAC name of 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole (CID 104837361) is 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole?
The canonical SMILES for 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole is CCC(C)n1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole?
The InChIKey is AAIYIPCVFVMCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-3-8(2)16-10-6-4-5-9(14)12(10)15-11(16)7-13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole?
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole has a molecular weight of 257.16 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 104837361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).