2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole

C16H23ClN2 — CID 115553453

IUPAC2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CCCC(C)C)c12
InChIInChI=1S/C16H23ClN2/c1-11(2)7-6-10-19-15-12(3)8-5-9-14(15)18-16(19)13(4)17/h5,8-9,11,13H,6-7,10H2,1-4H3
InChIKeyYNPUXOKEPHXYCZ-UHFFFAOYSA-N
MW278.83 g/mol
LogP5.08
Rot. Bonds5

About 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole

2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole (PubChem CID 115553453) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
PubChem CID115553453
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CCCC(C)C)c12
InChIInChI=1S/C16H23ClN2/c1-11(2)7-6-10-19-15-12(3)8-5-9-14(15)18-16(19)13(4)17/h5,8-9,11,13H,6-7,10H2,1-4H3
InChIKeyYNPUXOKEPHXYCZ-UHFFFAOYSA-N
XLogP5.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.83
LogP ≤ 55.08
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-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 115552686
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020400
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
7-chloro-2-(1-chloroethyl)-1-pentylbenzimidazole
CID 43666215
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
3-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666503
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
7-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959987
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115553473

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole (CID 115553453) is 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole is Cc1cccc2nc(C(C)Cl)n(CCCC(C)C)c12.
What is the InChIKey of 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole?
The InChIKey is YNPUXOKEPHXYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-11(2)7-6-10-19-15-12(3)8-5-9-14(15)18-16(19)13(4)17/h5,8-9,11,13H,6-7,10H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole?
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole has a molecular weight of 278.83 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole is sourced from PubChem (CID 115553453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).