2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole

C15H21ClN2O — CID 113393086

IUPAC2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole
SMILESCCOc1cccc2c1nc(C(C)Cl)n2CC(C)C
InChIInChI=1S/C15H21ClN2O/c1-5-19-13-8-6-7-12-14(13)17-15(11(4)16)18(12)9-10(2)3/h6-8,10-11H,5,9H2,1-4H3
InChIKeyHUMHBFOKEPPQEG-UHFFFAOYSA-N
MW280.80 g/mol
LogP4.39
Rot. Bonds5

About 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole

2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole (PubChem CID 113393086) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole
PubChem CID113393086
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole
SMILESCCOc1cccc2c1nc(C(C)Cl)n2CC(C)C
InChIInChI=1S/C15H21ClN2O/c1-5-19-13-8-6-7-12-14(13)17-15(11(4)16)18(12)9-10(2)3/h6-8,10-11H,5,9H2,1-4H3
InChIKeyHUMHBFOKEPPQEG-UHFFFAOYSA-N
XLogP4.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406891
1-(2-methylpropyl)-4-propan-2-yloxybenzimidazol-2-amine
CID 113393510
2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
CID 102699463
2-(2-chloroethyl)-4-ethoxy-1-propylbenzimidazole
CID 113393090
4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
CID 104838530
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 113393135
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
2-(1-chloroethyl)-4-fluoro-1-(3-propoxypropyl)benzimidazole
CID 82943672

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole (CID 113393086) is 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole is CCOc1cccc2c1nc(C(C)Cl)n2CC(C)C.
What is the InChIKey of 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole?
The InChIKey is HUMHBFOKEPPQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-5-19-13-8-6-7-12-14(13)17-15(11(4)16)18(12)9-10(2)3/h6-8,10-11H,5,9H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole?
2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole has a molecular weight of 280.80 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-ethoxy-1-(2-methylpropyl)benzimidazole is sourced from PubChem (CID 113393086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).