1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine

C18H22N3O+ — CID 3526735

IUPAC1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
SMILESCCn1c(N)[n+](CCOc2ccccc2C)c2ccccc21
InChIInChI=1S/C18H21N3O/c1-3-20-15-9-5-6-10-16(15)21(18(20)19)12-13-22-17-11-7-4-8-14(17)2/h4-11,19H,3,12-13H2,1-2H3/p+1
InChIKeyKROXVURCOAOYQU-UHFFFAOYSA-O
MW296.39 g/mol
LogP2.92
Rot. Bonds5

About 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine

1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine (PubChem CID 3526735) has the molecular formula C18H22N3O+ and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
PubChem CID3526735
Molecular FormulaC18H22N3O+
Molecular Weight296.39 g/mol
Exact Mass296.18
IUPAC Name1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
SMILESCCn1c(N)[n+](CCOc2ccccc2C)c2ccccc21
InChIInChI=1S/C18H21N3O/c1-3-20-15-9-5-6-10-16(15)21(18(20)19)12-13-22-17-11-7-4-8-14(17)2/h4-11,19H,3,12-13H2,1-2H3/p+1
InChIKeyKROXVURCOAOYQU-UHFFFAOYSA-O
XLogP2.92
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
(2S)-1-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7045978
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7371915
1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 4000409
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine?
The IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine (CID 3526735) is 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine?
The canonical SMILES for 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine is CCn1c(N)[n+](CCOc2ccccc2C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine?
The InChIKey is KROXVURCOAOYQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O/c1-3-20-15-9-5-6-10-16(15)21(18(20)19)12-13-22-17-11-7-4-8-14(17)2/h4-11,19H,3,12-13H2,1-2H3/p+1.
What are the key properties of 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine?
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine has a molecular weight of 296.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine is sourced from PubChem (CID 3526735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).