2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole

C18H19ClN2 — CID 115552861

IUPAC2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole
SMILESCc1ccc(-n2c(C(C)Cl)nc3cccc(C)c32)cc1C
InChIInChI=1S/C18H19ClN2/c1-11-8-9-15(10-13(11)3)21-17-12(2)6-5-7-16(17)20-18(21)14(4)19/h5-10,14H,1-4H3
InChIKeyGUUKOAPTUMJTFU-UHFFFAOYSA-N
MW298.82 g/mol
LogP5.25
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole

2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole (PubChem CID 115552861) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole
PubChem CID115552861
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole
SMILESCc1ccc(-n2c(C(C)Cl)nc3cccc(C)c32)cc1C
InChIInChI=1S/C18H19ClN2/c1-11-8-9-15(10-13(11)3)21-17-12(2)6-5-7-16(17)20-18(21)14(4)19/h5-10,14H,1-4H3
InChIKeyGUUKOAPTUMJTFU-UHFFFAOYSA-N
XLogP5.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.82
LogP ≤ 55.25
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-(1-chloroethyl)-1-(3,4-dimethylphenyl)benzimidazole
CID 43667046
2-(1-chloroethyl)-1-(3,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552926
2-(1-chloroethyl)-1-(3,4-dimethylphenyl)imidazo[4,5-c]pyridine
CID 79292083
2-(1-chloroethyl)-1-(2,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552805
2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 113334002
2-(1-chloroethyl)-6,7-difluoro-1-(3-methylphenyl)benzimidazole
CID 63547243
2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
CID 115553621
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553043
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole
CID 115553608
2-(1-chloroethyl)-1-(3-chlorophenyl)benzimidazole
CID 43666718

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole (CID 115552861) is 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole is Cc1ccc(-n2c(C(C)Cl)nc3cccc(C)c32)cc1C.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole?
The InChIKey is GUUKOAPTUMJTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-11-8-9-15(10-13(11)3)21-17-12(2)6-5-7-16(17)20-18(21)14(4)19/h5-10,14H,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole?
2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole has a molecular weight of 298.82 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3,4-dimethylphenyl)-7-methylbenzimidazole is sourced from PubChem (CID 115552861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).