5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole

C14H18BrClN2 — CID 64597396

IUPAC5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
SMILESCC(C)C(C)Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H18BrClN2/c1-9(2)10(3)8-18-13-5-4-11(15)6-12(13)17-14(18)7-16/h4-6,9-10H,7-8H2,1-3H3
InChIKeyYWEMKCBOVXOFPN-UHFFFAOYSA-N
MW329.67 g/mol
LogP4.83
Rot. Bonds4

About 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole

5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole (PubChem CID 64597396) has the molecular formula C14H18BrClN2 and a molecular weight of 329.67 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
PubChem CID64597396
Molecular FormulaC14H18BrClN2
Molecular Weight329.67 g/mol
Exact Mass328.03
IUPAC Name5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
SMILESCC(C)C(C)Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H18BrClN2/c1-9(2)10(3)8-18-13-5-4-11(15)6-12(13)17-14(18)7-16/h4-6,9-10H,7-8H2,1-3H3
InChIKeyYWEMKCBOVXOFPN-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole (CID 64597396) is 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole is CC(C)C(C)Cn1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole?
The InChIKey is YWEMKCBOVXOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2/c1-9(2)10(3)8-18-13-5-4-11(15)6-12(13)17-14(18)7-16/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole?
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole has a molecular weight of 329.67 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole is sourced from PubChem (CID 64597396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).