2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole

C13H17ClN2O — CID 55135180

IUPAC2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
SMILESCOCC(C)Cn1c(CCl)nc2ccccc21
InChIInChI=1S/C13H17ClN2O/c1-10(9-17-2)8-16-12-6-4-3-5-11(12)15-13(16)7-14/h3-6,10H,7-9H2,1-2H3
InChIKeyFXKYWWREDAKMCB-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.06
Rot. Bonds5

About 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole

2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole (PubChem CID 55135180) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
PubChem CID55135180
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
SMILESCOCC(C)Cn1c(CCl)nc2ccccc21
InChIInChI=1S/C13H17ClN2O/c1-10(9-17-2)8-16-12-6-4-3-5-11(12)15-13(16)7-14/h3-6,10H,7-9H2,1-2H3
InChIKeyFXKYWWREDAKMCB-UHFFFAOYSA-N
XLogP3.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.06
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

6-bromo-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 65346146
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
2-(methoxymethyl)-1-[(2S)-2-methylbutyl]benzimidazole
CID 975612
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
CID 114128388
1-methoxy-3-(2-propylbenzimidazol-1-yl)propan-2-ol
CID 112568352
1-(2-methylbutyl)-2-(2-methylpropyl)benzimidazole
CID 4626924
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545
2-[(4-methoxyphenyl)methyl]-1-(2-methylbutyl)benzimidazole
CID 3344843
[1-(2-methylpropyl)benzimidazol-2-yl]methanamine;dihydrochloride
CID 163331235
[1-(methoxymethyl)benzimidazol-2-yl]methanol
CID 1233949

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole (CID 55135180) is 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole is COCC(C)Cn1c(CCl)nc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
The InChIKey is FXKYWWREDAKMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10(9-17-2)8-16-12-6-4-3-5-11(12)15-13(16)7-14/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole?
2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole has a molecular weight of 252.74 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole is sourced from PubChem (CID 55135180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).