4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole

C17H16Cl2N2 — CID 104838039

IUPAC4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
SMILESCc1cccc(CCn2c(CCl)nc3c(Cl)cccc32)c1
InChIInChI=1S/C17H16Cl2N2/c1-12-4-2-5-13(10-12)8-9-21-15-7-3-6-14(19)17(15)20-16(21)11-18/h2-7,10H,8-9,11H2,1H3
InChIKeyBTUJNGCQPOPCJN-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.98
Rot. Bonds4

About 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole

4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole (PubChem CID 104838039) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
PubChem CID104838039
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
SMILESCc1cccc(CCn2c(CCl)nc3c(Cl)cccc32)c1
InChIInChI=1S/C17H16Cl2N2/c1-12-4-2-5-13(10-12)8-9-21-15-7-3-6-14(19)17(15)20-16(21)11-18/h2-7,10H,8-9,11H2,1H3
InChIKeyBTUJNGCQPOPCJN-UHFFFAOYSA-N
XLogP4.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.98
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 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole (CID 104838039) is 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole is Cc1cccc(CCn2c(CCl)nc3c(Cl)cccc32)c1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole?
The InChIKey is BTUJNGCQPOPCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c1-12-4-2-5-13(10-12)8-9-21-15-7-3-6-14(19)17(15)20-16(21)11-18/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole?
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole has a molecular weight of 319.24 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole is sourced from PubChem (CID 104838039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).