2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride

C12H16ClN3O — CID 44658060

IUPAC2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
SMILESC=CCn1c(N)[n+](CCO)c2ccccc21.[Cl-]
InChIInChI=1S/C12H15N3O.ClH/c1-2-7-14-10-5-3-4-6-11(10)15(8-9-16)12(14)13;/h2-6,13,16H,1,7-9H2;1H
InChIKeyGOVJVPZPEXNQAL-UHFFFAOYSA-N
MW253.73 g/mol
LogP-2.31
Rot. Bonds4

About 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride

2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride (PubChem CID 44658060) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
PubChem CID44658060
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
SMILESC=CCn1c(N)[n+](CCO)c2ccccc21.[Cl-]
InChIInChI=1S/C12H15N3O.ClH/c1-2-7-14-10-5-3-4-6-11(10)15(8-9-16)12(14)13;/h2-6,13,16H,1,7-9H2;1H
InChIKeyGOVJVPZPEXNQAL-UHFFFAOYSA-N
XLogP-2.31
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 5-2.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 163331869
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
CID 122222209
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
2-[2-amino-3-(2-naphthalen-1-yloxyethyl)benzimidazol-1-ium-1-yl]ethanol
CID 3614986
(3R)-10-prop-2-enyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-5-ium-3-ol
CID 872627
[1,3-bis(prop-2-enyl)benzimidazol-2-ylidene]chromium
CID 11429221
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
2-[(2-methyl-3-prop-2-enylbenzimidazol-1-ium-1-yl)methyl]benzonitrile bromide
CID 139073992

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride?
The IUPAC name of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride (CID 44658060) is 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride.
What is the SMILES notation for 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride?
The canonical SMILES for 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride is C=CCn1c(N)[n+](CCO)c2ccccc21.[Cl-].
What is the InChIKey of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride?
The InChIKey is GOVJVPZPEXNQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-2-7-14-10-5-3-4-6-11(10)15(8-9-16)12(14)13;/h2-6,13,16H,1,7-9H2;1H.
What are the key properties of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride?
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride has a molecular weight of 253.73 g/mol, XLogP of -2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride is sourced from PubChem (CID 44658060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).