2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol

C15H25N4O+ — CID 6945076

IUPAC2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol
SMILESCCN(CC)CC[n+]1c(N)n(CCO)c2ccccc21
InChIInChI=1S/C15H24N4O/c1-3-17(4-2)9-10-18-13-7-5-6-8-14(13)19(11-12-20)15(18)16/h5-8,16,20H,3-4,9-12H2,1-2H3/p+1
InChIKeyMZQWKMKJXAYBAS-UHFFFAOYSA-O
MW277.39 g/mol
LogP0.85
Rot. Bonds7

About 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol

2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol (PubChem CID 6945076) has the molecular formula C15H25N4O+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol
PubChem CID6945076
Molecular FormulaC15H25N4O+
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol
SMILESCCN(CC)CC[n+]1c(N)n(CCO)c2ccccc21
InChIInChI=1S/C15H24N4O/c1-3-17(4-2)9-10-18-13-7-5-6-8-14(13)19(11-12-20)15(18)16/h5-8,16,20H,3-4,9-12H2,1-2H3/p+1
InChIKeyMZQWKMKJXAYBAS-UHFFFAOYSA-O
XLogP0.85
TPSA58.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.85
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-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
1-[2-(2,4-dichlorophenoxy)ethyl]-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-2-amine
CID 7372150
(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-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-[2-(diethylamino)ethyl]benzimidazol-2-amine
CID 559474
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
CID 11290070

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol?
The IUPAC name of 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol (CID 6945076) is 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol.
What is the SMILES notation for 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol?
The canonical SMILES for 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol is CCN(CC)CC[n+]1c(N)n(CCO)c2ccccc21.
What is the InChIKey of 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol?
The InChIKey is MZQWKMKJXAYBAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4O/c1-3-17(4-2)9-10-18-13-7-5-6-8-14(13)19(11-12-20)15(18)16/h5-8,16,20H,3-4,9-12H2,1-2H3/p+1.
What are the key properties of 2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol?
2-[2-amino-3-[2-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol has a molecular weight of 277.39 g/mol, XLogP of 0.85, 7 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-(diethylamino)ethyl]benzimidazol-3-ium-1-yl]ethanol is sourced from PubChem (CID 6945076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).