2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole

C16H23ClN2O2 — CID 104763429

IUPAC2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole
SMILESCCCOc1cccc2c1nc(CCl)n2CC(C)(C)OC
InChIInChI=1S/C16H23ClN2O2/c1-5-9-21-13-8-6-7-12-15(13)18-14(10-17)19(12)11-16(2,3)20-4/h6-8H,5,9-11H2,1-4H3
InChIKeyRKQGXRFZGUCSBG-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.99
Rot. Bonds7

About 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole

2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole (PubChem CID 104763429) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole
PubChem CID104763429
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole
SMILESCCCOc1cccc2c1nc(CCl)n2CC(C)(C)OC
InChIInChI=1S/C16H23ClN2O2/c1-5-9-21-13-8-6-7-12-15(13)18-14(10-17)19(12)11-16(2,3)20-4/h6-8H,5,9-11H2,1-4H3
InChIKeyRKQGXRFZGUCSBG-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375657
5-[2-[2-(chloromethyl)-4-ethoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407105
2-(chloromethyl)-4-ethoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 113393135
2-(2-chloroethyl)-4-ethoxy-1-propylbenzimidazole
CID 113393090
5-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407212
1-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N,2-trimethylpropan-2-amine
CID 104837914
5-(chloromethyl)-6-(2-methoxy-2-methylpropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 104763475
2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)imidazo[4,5-c]quinoline
CID 104763468
2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484384
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
6-bromo-2-(chloromethyl)-3-(2-methoxy-2-methylpropyl)imidazo[4,5-b]pyridine
CID 104763494
4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326615

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole (CID 104763429) is 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole is CCCOc1cccc2c1nc(CCl)n2CC(C)(C)OC.
What is the InChIKey of 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole?
The InChIKey is RKQGXRFZGUCSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-5-9-21-13-8-6-7-12-15(13)18-14(10-17)19(12)11-16(2,3)20-4/h6-8H,5,9-11H2,1-4H3.
What are the key properties of 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole?
2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole has a molecular weight of 310.83 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methoxy-2-methylpropyl)-4-propoxybenzimidazole is sourced from PubChem (CID 104763429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).