2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride

C19H22ClN3O — CID 44659797

IUPAC2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
SMILESC=CCn1c(N)[n+](CC(O)c2ccc(C)cc2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H21N3O.ClH/c1-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(23)15-10-8-14(2)9-11-15;/h3-11,18,20,23H,1,12-13H2,2H3;1H
InChIKeyKUAMLIADBHKBOV-UHFFFAOYSA-N
MW343.86 g/mol
LogP-0.26
Rot. Bonds5

About 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride

2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride (PubChem CID 44659797) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride.

Molecular Properties

Compound Name2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
PubChem CID44659797
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
SMILESC=CCn1c(N)[n+](CC(O)c2ccc(C)cc2)c2ccccc21.[Cl-]
InChIInChI=1S/C19H21N3O.ClH/c1-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(23)15-10-8-14(2)9-11-15;/h3-11,18,20,23H,1,12-13H2,2H3;1H
InChIKeyKUAMLIADBHKBOV-UHFFFAOYSA-N
XLogP-0.26
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 5-0.26
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'}

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Related Compounds

2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)ethanol chloride
CID 44658060
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 4529571
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(3,4-dichlorophenyl)ethanol chloride
CID 44658366
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-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
(1R,2R)-1,2-bis[1,3-bis(prop-2-enyl)benzimidazol-3-ium-2-yl]ethane-1,2-diol
CID 122222209
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride?
The IUPAC name of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride (CID 44659797) is 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride.
What is the SMILES notation for 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride?
The canonical SMILES for 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride is C=CCn1c(N)[n+](CC(O)c2ccc(C)cc2)c2ccccc21.[Cl-].
What is the InChIKey of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride?
The InChIKey is KUAMLIADBHKBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O.ClH/c1-3-12-21-16-6-4-5-7-17(16)22(19(21)20)13-18(23)15-10-8-14(2)9-11-15;/h3-11,18,20,23H,1,12-13H2,2H3;1H.
What are the key properties of 2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride?
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride has a molecular weight of 343.86 g/mol, XLogP of -0.26, 5 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)-1-(4-methylphenyl)ethanol chloride is sourced from PubChem (CID 44659797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).