2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol

C18H21ClN3O+ — CID 4529571

IUPAC2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
SMILESCCCn1c(N)[n+](CC(O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h3-10,17,20,23H,2,11-12H2,1H3/p+1
InChIKeyVWIUXRLRHXNYCN-UHFFFAOYSA-O
MW330.84 g/mol
LogP3.31
Rot. Bonds5

About 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol

2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol (PubChem CID 4529571) has the molecular formula C18H21ClN3O+ and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
PubChem CID4529571
Molecular FormulaC18H21ClN3O+
Molecular Weight330.84 g/mol
Exact Mass330.14
IUPAC Name2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
SMILESCCCn1c(N)[n+](CC(O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H20ClN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h3-10,17,20,23H,2,11-12H2,1H3/p+1
InChIKeyVWIUXRLRHXNYCN-UHFFFAOYSA-O
XLogP3.31
TPSA55.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-(3,4-dichlorophenyl)ethanol chloride
CID 44658366
3-[2-amino-3-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-3-ium-1-yl]propyl-dimethylazanium
CID 6924402
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
2-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanol chloride
CID 44659797
(2S)-1-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 6948125
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-ol
CID 4022123
(2S)-1-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 7120955
1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol chloride
CID 44661521
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanol;hydrochloride
CID 2868453
(2S)-1-(2-amino-3-prop-2-enylbenzimidazol-1-ium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 7361851

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
The IUPAC name of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol (CID 4529571) is 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
The canonical SMILES for 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol is CCCn1c(N)[n+](CC(O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
The InChIKey is VWIUXRLRHXNYCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13/h3-10,17,20,23H,2,11-12H2,1H3/p+1.
What are the key properties of 2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol?
2-(2-amino-3-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol has a molecular weight of 330.84 g/mol, XLogP of 3.31, 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-propylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol is sourced from PubChem (CID 4529571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).