7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole

C14H18Cl2N2 — CID 63545399

IUPAC7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
SMILESCCC(C)C(C)n1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C14H18Cl2N2/c1-4-9(2)10(3)18-13(8-15)17-12-7-5-6-11(16)14(12)18/h5-7,9-10H,4,8H2,1-3H3
InChIKeyXATPTGMRVDKVPS-UHFFFAOYSA-N
MW285.22 g/mol
LogP5.04
Rot. Bonds4

About 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole

7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole (PubChem CID 63545399) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
PubChem CID63545399
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
SMILESCCC(C)C(C)n1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C14H18Cl2N2/c1-4-9(2)10(3)18-13(8-15)17-12-7-5-6-11(16)14(12)18/h5-7,9-10H,4,8H2,1-3H3
InChIKeyXATPTGMRVDKVPS-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.22
LogP ≤ 55.04
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

7-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 63545795
2-(chloromethyl)-1-(3-methylpentan-2-yl)imidazo[4,5-c]quinoline
CID 103964667
6-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole
CID 115471186
7-chloro-2-(chloromethyl)-1-[1-(5-methylthiophen-2-yl)ethyl]benzimidazole
CID 61477720
7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole
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7-chloro-2-(chloromethyl)-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482660
2-(chloromethyl)-7-methyl-1-(2-methylpentan-3-yl)benzimidazole
CID 113334040
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole
CID 112740747
2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
CID 43659933
2-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 43667658
7-chloro-1-hexan-3-ylbenzimidazol-2-amine
CID 62117285

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
The IUPAC name of 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole (CID 63545399) is 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
The canonical SMILES for 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole is CCC(C)C(C)n1c(CCl)nc2cccc(Cl)c21.
What is the InChIKey of 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
The InChIKey is XATPTGMRVDKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c1-4-9(2)10(3)18-13(8-15)17-12-7-5-6-11(16)14(12)18/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole?
7-chloro-2-(chloromethyl)-1-(3-methylpentan-2-yl)benzimidazole has a molecular weight of 285.22 g/mol, XLogP of 5.04, 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-methylpentan-2-yl)benzimidazole is sourced from PubChem (CID 63545399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).