2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole

C17H16Cl2N2 — CID 115553407

IUPAC2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C17H16Cl2N2/c1-11-5-3-8-15-16(11)21(17(20-15)12(2)18)10-13-6-4-7-14(19)9-13/h3-9,12H,10H2,1-2H3
InChIKeyDXYHIWRVMMYVGI-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.35
Rot. Bonds3

About 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole

2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole (PubChem CID 115553407) has the molecular formula C17H16Cl2N2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
PubChem CID115553407
Molecular FormulaC17H16Cl2N2
Molecular Weight319.24 g/mol
Exact Mass318.07
IUPAC Name2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C17H16Cl2N2/c1-11-5-3-8-15-16(11)21(17(20-15)12(2)18)10-13-6-4-7-14(19)9-13/h3-9,12H,10H2,1-2H3
InChIKeyDXYHIWRVMMYVGI-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

2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553408
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115553473
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-1-(3,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552926
2-(1-chloroethyl)-1-(2,5-dichlorophenyl)-7-methylbenzimidazole
CID 115552805
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
6-chloro-2-(1-chloroethyl)-1-[(3-fluorophenyl)methyl]benzimidazole
CID 115470870
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
7-chloro-2-(1-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 65245354
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole (CID 115553407) is 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole is Cc1cccc2nc(C(C)Cl)n(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
The InChIKey is DXYHIWRVMMYVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2/c1-11-5-3-8-15-16(11)21(17(20-15)12(2)18)10-13-6-4-7-14(19)9-13/h3-9,12H,10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole?
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole 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 2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole is sourced from PubChem (CID 115553407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).