2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride

C14H16ClN3O2 — CID 44654825

IUPAC2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
SMILESC[n+]1c(N)n(CC(O)c2ccco2)c2ccccc21.[Cl-]
InChIInChI=1S/C14H15N3O2.ClH/c1-16-10-5-2-3-6-11(10)17(14(16)15)9-12(18)13-7-4-8-19-13;/h2-8,12,15,18H,9H2,1H3;1H
InChIKeyOKMUURDTWDTIRB-UHFFFAOYSA-N
MW293.75 g/mol
LogP-1.62
Rot. Bonds3

About 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride (PubChem CID 44654825) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride.

Molecular Properties

Compound Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
PubChem CID44654825
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride
SMILESC[n+]1c(N)n(CC(O)c2ccco2)c2ccccc21.[Cl-]
InChIInChI=1S/C14H15N3O2.ClH/c1-16-10-5-2-3-6-11(10)17(14(16)15)9-12(18)13-7-4-8-19-13;/h2-8,12,15,18H,9H2,1H3;1H
InChIKeyOKMUURDTWDTIRB-UHFFFAOYSA-N
XLogP-1.62
TPSA68.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 5-1.62
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

2-[2-amino-3-[(4-tert-butylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol chloride
CID 44658605
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-naphthalen-1-ylethanol chloride
CID 44659049
2-[2-amino-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanol
CID 5038749
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
(1S)-2-[2-amino-3-(2-pyrrolidin-1-ium-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(furan-2-yl)ethanol
CID 6940259
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
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
diethyl-[2-[3-[2-(furan-2-yl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]ethyl]azanium chloride
CID 44658221
1-(furan-2-yl)-3-methylbut-3-en-1-ol
CID 11457787
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 44656649
1-(furan-2-yl)-2-pyrrolidin-1-ylethanol
CID 55212016

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride?
The IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride (CID 44654825) is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride.
What is the SMILES notation for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride?
The canonical SMILES for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride is C[n+]1c(N)n(CC(O)c2ccco2)c2ccccc21.[Cl-].
What is the InChIKey of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride?
The InChIKey is OKMUURDTWDTIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.ClH/c1-16-10-5-2-3-6-11(10)17(14(16)15)9-12(18)13-7-4-8-19-13;/h2-8,12,15,18H,9H2,1H3;1H.
What are the key properties of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride?
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride has a molecular weight of 293.75 g/mol, XLogP of -1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(furan-2-yl)ethanol chloride is sourced from PubChem (CID 44654825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).