2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol

C21H22N3O2+ — CID 3614986

IUPAC2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
SMILESNc1n(CCOc2cccc3ccccc23)c2ccccc2[n+]1CCO
InChIInChI=1S/C21H21N3O2/c22-21-23(12-14-25)18-9-3-4-10-19(18)24(21)13-15-26-20-11-5-7-16-6-1-2-8-17(16)20/h1-11,22,25H,12-15H2/p+1
InChIKeyKHNHHSFMJQXTLN-UHFFFAOYSA-O
MW348.43 g/mol
LogP2.74
Rot. Bonds6

About 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol

2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol (PubChem CID 3614986) has the molecular formula C21H22N3O2+ and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
PubChem CID3614986
Molecular FormulaC21H22N3O2+
Molecular Weight348.43 g/mol
Exact Mass348.17
IUPAC Name2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
SMILESNc1n(CCOc2cccc3ccccc23)c2ccccc2[n+]1CCO
InChIInChI=1S/C21H21N3O2/c22-21-23(12-14-25)18-9-3-4-10-19(18)24(21)13-15-26-20-11-5-7-16-6-1-2-8-17(16)20/h1-11,22,25H,12-15H2/p+1
InChIKeyKHNHHSFMJQXTLN-UHFFFAOYSA-O
XLogP2.74
TPSA64.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
2-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethanol
CID 19242359
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
2-[1-(2-naphthalen-1-yloxyethyl)pyrazol-4-yl]ethanol
CID 75522161
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
2-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]propan-2-ol
CID 19242287
1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
CID 7372150
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7371915
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-1-ium-1-yl]acetamide chloride
CID 163331957
1-(2-naphthalen-1-yloxyethyl)-4-phenylmethoxyindole
CID 84571556
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol (CID 3614986) is 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol is Nc1n(CCOc2cccc3ccccc23)c2ccccc2[n+]1CCO.
What is the InChIKey of 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol?
The InChIKey is KHNHHSFMJQXTLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O2/c22-21-23(12-14-25)18-9-3-4-10-19(18)24(21)13-15-26-20-11-5-7-16-6-1-2-8-17(16)20/h1-11,22,25H,12-15H2/p+1.
What are the key properties of 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol?
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol has a molecular weight of 348.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 3614986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).