4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole

C17H16Cl2N2 — CID 104837733

IUPAC4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)c1
InChIInChI=1S/C17H16Cl2N2/c1-11-5-3-6-13(9-11)10-21-15-8-4-7-14(19)16(15)20-17(21)12(2)18/h3-9,12H,10H2,1-2H3
InChIKeyQTWMEDUJVALLSE-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.35
Rot. Bonds3

About 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole

4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole (PubChem CID 104837733) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
PubChem CID104837733
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
SMILESCc1cccc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)c1
InChIInChI=1S/C17H16Cl2N2/c1-11-5-3-6-13(9-11)10-21-15-8-4-7-14(19)16(15)20-17(21)12(2)18/h3-9,12H,10H2,1-2H3
InChIKeyQTWMEDUJVALLSE-UHFFFAOYSA-N
XLogP5.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.35
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-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372
4-chloro-2-(1-chloroethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 104838052
4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837876
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005420
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
4-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838124
1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole (CID 104837733) is 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole is Cc1cccc(Cn2c(C(C)Cl)nc3c(Cl)cccc32)c1.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole?
The InChIKey is QTWMEDUJVALLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c1-11-5-3-6-13(9-11)10-21-15-8-4-7-14(19)16(15)20-17(21)12(2)18/h3-9,12H,10H2,1-2H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole?
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole has a molecular weight of 319.24 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole is sourced from PubChem (CID 104837733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).