2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole

C16H23ClN2O2 — CID 83003880

IUPAC2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
SMILESCCCC(CC)n1c(CCl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H23ClN2O2/c1-5-7-11(6-2)19-13-9-15(21-4)14(20-3)8-12(13)18-16(19)10-17/h8-9,11H,5-7,10H2,1-4H3
InChIKeyPFEUYYVVQGXZGN-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.54
Rot. Bonds7

About 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole

2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole (PubChem CID 83003880) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
PubChem CID83003880
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
SMILESCCCC(CC)n1c(CCl)nc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H23ClN2O2/c1-5-7-11(6-2)19-13-9-15(21-4)14(20-3)8-12(13)18-16(19)10-17/h8-9,11H,5-7,10H2,1-4H3
InChIKeyPFEUYYVVQGXZGN-UHFFFAOYSA-N
XLogP4.54
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole 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

5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647
6-chloro-2-(chloromethyl)-1-hexan-3-ylbenzimidazole
CID 113316350
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
5,6-dimethoxy-1-(1-methoxypentan-2-yl)benzimidazol-2-amine
CID 83003459
2-(chloromethyl)-5-iodo-1-(1-methoxypentan-2-yl)benzimidazole
CID 66080675
6-chloro-2-(chloromethyl)-1-(1-methoxybutan-2-yl)benzimidazole
CID 113316386
2-(chloromethyl)-3-hexan-3-yl-6-methylimidazo[4,5-b]pyridine
CID 79306285
2-(2-chloroethyl)-5,6-dimethoxy-1-(3-methylbutan-2-yl)benzimidazole
CID 83003668
2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole
CID 106020170
2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole
CID 106020241
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863
2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole
CID 83008681

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole (CID 83003880) is 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole is CCCC(CC)n1c(CCl)nc2cc(OC)c(OC)cc21.
What is the InChIKey of 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole?
The InChIKey is PFEUYYVVQGXZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-5-7-11(6-2)19-13-9-15(21-4)14(20-3)8-12(13)18-16(19)10-17/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole?
2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole has a molecular weight of 310.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole is sourced from PubChem (CID 83003880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).