1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine

C13H16Cl3N3O3 — CID 91444526

IUPAC1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine
SMILESCOCOCNCOc1ccc2c(c1)nc(C(Cl)(Cl)Cl)n2C
InChIInChI=1S/C13H16Cl3N3O3/c1-19-11-4-3-9(22-7-17-6-21-8-20-2)5-10(11)18-12(19)13(14,15)16/h3-5,17H,6-8H2,1-2H3
InChIKeyJBBGEFGALCFFFW-UHFFFAOYSA-N
MW368.65 g/mol
LogP2.90
Rot. Bonds7

About 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine

1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine (PubChem CID 91444526) has the molecular formula C13H16Cl3N3O3 and a molecular weight of 368.65 g/mol. Its IUPAC name is 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine.

Molecular Properties

Compound Name1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine
PubChem CID91444526
Molecular FormulaC13H16Cl3N3O3
Molecular Weight368.65 g/mol
Exact Mass367.03
IUPAC Name1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine
SMILESCOCOCNCOc1ccc2c(c1)nc(C(Cl)(Cl)Cl)n2C
InChIInChI=1S/C13H16Cl3N3O3/c1-19-11-4-3-9(22-7-17-6-21-8-20-2)5-10(11)18-12(19)13(14,15)16/h3-5,17H,6-8H2,1-2H3
InChIKeyJBBGEFGALCFFFW-UHFFFAOYSA-N
XLogP2.90
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine?
The IUPAC name of 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine (CID 91444526) is 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine.
What is the SMILES notation for 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine?
The canonical SMILES for 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine is COCOCNCOc1ccc2c(c1)nc(C(Cl)(Cl)Cl)n2C.
What is the InChIKey of 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine?
The InChIKey is JBBGEFGALCFFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N3O3/c1-19-11-4-3-9(22-7-17-6-21-8-20-2)5-10(11)18-12(19)13(14,15)16/h3-5,17H,6-8H2,1-2H3.
What are the key properties of 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine?
1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine has a molecular weight of 368.65 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethoxy)-N-[[1-methyl-2-(trichloromethyl)benzimidazol-5-yl]oxymethyl]methanamine is sourced from PubChem (CID 91444526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).