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

C17H17ClN2 — CID 43666398

IUPAC2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(C(C)Cl)nc3ccccc32)cc1
InChIInChI=1S/C17H17ClN2/c1-12-7-9-14(10-8-12)11-20-16-6-4-3-5-15(16)19-17(20)13(2)18/h3-10,13H,11H2,1-2H3
InChIKeyMLQSFJOECAJLEE-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.69
Rot. Bonds3

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

2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole (PubChem CID 43666398) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
PubChem CID43666398
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(C(C)Cl)nc3ccccc32)cc1
InChIInChI=1S/C17H17ClN2/c1-12-7-9-14(10-8-12)11-20-16-6-4-3-5-15(16)19-17(20)13(2)18/h3-10,13H,11H2,1-2H3
InChIKeyMLQSFJOECAJLEE-UHFFFAOYSA-N
XLogP4.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.69
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-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927
2-(1-chloroethyl)-1-[2-(4-chlorophenyl)ethyl]benzimidazole
CID 63545217
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 114180807
5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 63280677
2-(1-chloroethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115990991
N-[(1R)-1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 7694098
3-methyl-1-[(4-methylphenyl)methyl]quinoxalin-2-one
CID 13170889
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
2-butan-2-yl-1-[(4-phenylphenyl)methyl]benzimidazole
CID 70368929
4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63826223

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole (CID 43666398) is 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole is Cc1ccc(Cn2c(C(C)Cl)nc3ccccc32)cc1.
What is the InChIKey of 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole?
The InChIKey is MLQSFJOECAJLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-12-7-9-14(10-8-12)11-20-16-6-4-3-5-15(16)19-17(20)13(2)18/h3-10,13H,11H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole?
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole has a molecular weight of 284.79 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole is sourced from PubChem (CID 43666398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).