7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole

C13H16Cl2N2 — CID 43659958

IUPAC7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole
SMILESCC(C)CCn1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C13H16Cl2N2/c1-9(2)6-7-17-12(8-14)16-11-5-3-4-10(15)13(11)17/h3-5,9H,6-8H2,1-2H3
InChIKeyBRNSCCDJBJKDTE-UHFFFAOYSA-N
MW271.19 g/mol
LogP4.47
Rot. Bonds4

About 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole

7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole (PubChem CID 43659958) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole
PubChem CID43659958
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole
SMILESCC(C)CCn1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C13H16Cl2N2/c1-9(2)6-7-17-12(8-14)16-11-5-3-4-10(15)13(11)17/h3-5,9H,6-8H2,1-2H3
InChIKeyBRNSCCDJBJKDTE-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 54.47
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

2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
CID 43659933
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268
7-chloro-2-(chloromethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole
CID 79234541
7-chloro-2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole
CID 63827569
7-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 63545795
4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326545
7-chloro-2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]benzimidazole
CID 107164720
7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 63545399
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
7-chloro-2-(chloromethyl)-1-(thiophen-2-ylmethyl)benzimidazole
CID 43661018
4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 79238246
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole?
The IUPAC name of 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole (CID 43659958) is 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole?
The canonical SMILES for 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole is CC(C)CCn1c(CCl)nc2cccc(Cl)c21.
What is the InChIKey of 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole?
The InChIKey is BRNSCCDJBJKDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2/c1-9(2)6-7-17-12(8-14)16-11-5-3-4-10(15)13(11)17/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole?
7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole has a molecular weight of 271.19 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole is sourced from PubChem (CID 43659958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).