1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine

C12H16N3O+ — CID 7272388

IUPAC1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine
SMILESC=COCCn1c(N)[n+](C)c2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-16-9-8-15-11-7-5-4-6-10(11)14(2)12(15)13/h3-7,13H,1,8-9H2,2H3/p+1
InChIKeyGLXBONLCGIVTMJ-UHFFFAOYSA-O
MW218.28 g/mol
LogP1.21
Rot. Bonds4

About 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine

1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine (PubChem CID 7272388) has the molecular formula C12H16N3O+ and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine
PubChem CID7272388
Molecular FormulaC12H16N3O+
Molecular Weight218.28 g/mol
Exact Mass218.13
IUPAC Name1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine
SMILESC=COCCn1c(N)[n+](C)c2ccccc21
InChIInChI=1S/C12H15N3O/c1-3-16-9-8-15-11-7-5-4-6-10(11)14(2)12(15)13/h3-7,13H,1,8-9H2,2H3/p+1
InChIKeyGLXBONLCGIVTMJ-UHFFFAOYSA-O
XLogP1.21
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
CID 44654825
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 44656649
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride
CID 44659049
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate
CID 129230546
9-(2-ethenoxyethoxymethyl)carbazole
CID 101248617

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine?
The IUPAC name of 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine (CID 7272388) is 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine.
What is the SMILES notation for 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine?
The canonical SMILES for 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine is C=COCCn1c(N)[n+](C)c2ccccc21.
What is the InChIKey of 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine?
The InChIKey is GLXBONLCGIVTMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O/c1-3-16-9-8-15-11-7-5-4-6-10(11)14(2)12(15)13/h3-7,13H,1,8-9H2,2H3/p+1.
What are the key properties of 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine?
1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine has a molecular weight of 218.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenoxyethyl)-3-methylbenzimidazol-3-ium-2-amine is sourced from PubChem (CID 7272388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).