1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride

C18H20ClN3O — CID 44660355

IUPAC1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
SMILESC=CCn1c(N)[n+](CCOc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C18H19N3O.ClH/c1-2-12-20-16-10-6-7-11-17(16)21(18(20)19)13-14-22-15-8-4-3-5-9-15;/h2-11,19H,1,12-14H2;1H
InChIKeyDEZRDBRPBWOIOT-UHFFFAOYSA-N
MW329.83 g/mol
LogP-0.22
Rot. Bonds6

About 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride

1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride (PubChem CID 44660355) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
PubChem CID44660355
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
SMILESC=CCn1c(N)[n+](CCOc2ccccc2)c2ccccc21.[Cl-]
InChIInChI=1S/C18H19N3O.ClH/c1-2-12-20-16-10-6-7-11-17(16)21(18(20)19)13-14-22-15-8-4-3-5-9-15;/h2-11,19H,1,12-14H2;1H
InChIKeyDEZRDBRPBWOIOT-UHFFFAOYSA-N
XLogP-0.22
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)ethanol chloride
CID 44658060
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
The IUPAC name of 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride (CID 44660355) is 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride.
What is the SMILES notation for 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
The canonical SMILES for 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride is C=CCn1c(N)[n+](CCOc2ccccc2)c2ccccc21.[Cl-].
What is the InChIKey of 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
The InChIKey is DEZRDBRPBWOIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.ClH/c1-2-12-20-16-10-6-7-11-17(16)21(18(20)19)13-14-22-15-8-4-3-5-9-15;/h2-11,19H,1,12-14H2;1H.
What are the key properties of 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride?
1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride has a molecular weight of 329.83 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride is sourced from PubChem (CID 44660355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).