2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole

C16H23ClN2O — CID 103462960

IUPAC2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
SMILESCCC(C)(C)Cn1c(C(C)Cl)nc2cc(OC)ccc21
InChIInChI=1S/C16H23ClN2O/c1-6-16(3,4)10-19-14-8-7-12(20-5)9-13(14)18-15(19)11(2)17/h7-9,11H,6,10H2,1-5H3
InChIKeyXDAPPUKCBRMDAZ-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.78
Rot. Bonds5

About 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole

2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole (PubChem CID 103462960) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
PubChem CID103462960
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
SMILESCCC(C)(C)Cn1c(C(C)Cl)nc2cc(OC)ccc21
InChIInChI=1S/C16H23ClN2O/c1-6-16(3,4)10-19-14-8-7-12(20-5)9-13(14)18-15(19)11(2)17/h7-9,11H,6,10H2,1-5H3
InChIKeyXDAPPUKCBRMDAZ-UHFFFAOYSA-N
XLogP4.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
CID 103463037
4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one
CID 82334571
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666167
2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
CID 63597399
7-chloro-2-(1-chloroethyl)-1-(2,2-dimethylbutyl)benzimidazole
CID 103463020
2-(1-bromopropyl)-1-ethyl-5-methoxybenzimidazole
CID 82334579
2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
CID 83003669
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
1-[5-methoxy-1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethanamine
CID 82334348
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
1-[5-methoxy-1-(2-methylpropyl)benzimidazol-2-yl]butan-1-amine
CID 82334395

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole (CID 103462960) is 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole is CCC(C)(C)Cn1c(C(C)Cl)nc2cc(OC)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole?
The InChIKey is XDAPPUKCBRMDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-6-16(3,4)10-19-14-8-7-12(20-5)9-13(14)18-15(19)11(2)17/h7-9,11H,6,10H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole?
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole has a molecular weight of 294.83 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole is sourced from PubChem (CID 103462960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).