2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole

C17H17ClN2O — CID 62388285

IUPAC2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(-c2cccc(CCl)c2)nc2ccccc21
InChIInChI=1S/C17H17ClN2O/c1-21-10-9-20-16-8-3-2-7-15(16)19-17(20)14-6-4-5-13(11-14)12-18/h2-8,11H,9-10,12H2,1H3
InChIKeyDMHGIHFANCSASV-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole

2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole (PubChem CID 62388285) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole
PubChem CID62388285
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole
SMILESCOCCn1c(-c2cccc(CCl)c2)nc2ccccc21
InChIInChI=1S/C17H17ClN2O/c1-21-10-9-20-16-8-3-2-7-15(16)19-17(20)14-6-4-5-13(11-14)12-18/h2-8,11H,9-10,12H2,1H3
InChIKeyDMHGIHFANCSASV-UHFFFAOYSA-N
XLogP4.09
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.09
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

2-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)benzimidazole
CID 2946907
4-[1-(2-methoxyethyl)benzimidazol-2-yl]-2-methylphenol
CID 136751423
2-amino-4-[1-(2-methoxyethyl)benzimidazol-2-yl]phenol
CID 136872120
2-[3-(chloromethyl)phenyl]-1-propan-2-ylbenzimidazole
CID 43325834
1-[2-(2-methoxyphenoxy)ethyl]-2-(3-methylphenyl)benzimidazole
CID 17000783
3-[1-(2-methoxyethyl)benzimidazol-2-yl]-2-methylphenol
CID 82809436
2-chloro-6-[1-(2-methoxyethyl)benzimidazol-2-yl]aniline
CID 107049921
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001717
1-[2-(4-chlorophenoxy)ethyl]-2-(3-chlorophenyl)benzimidazole
CID 17002011
1-[2-(4-methoxyphenoxy)ethyl]-2-phenylbenzimidazole
CID 17000523
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
2-(4-methoxyphenyl)-1-[2-(3-methylphenoxy)ethyl]benzimidazole
CID 17001320

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole?
The IUPAC name of 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole (CID 62388285) is 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole.
What is the SMILES notation for 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole?
The canonical SMILES for 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole is COCCn1c(-c2cccc(CCl)c2)nc2ccccc21.
What is the InChIKey of 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole?
The InChIKey is DMHGIHFANCSASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-21-10-9-20-16-8-3-2-7-15(16)19-17(20)14-6-4-5-13(11-14)12-18/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole?
2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole has a molecular weight of 300.79 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenyl]-1-(2-methoxyethyl)benzimidazole is sourced from PubChem (CID 62388285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).