1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine

C15H18ClN2O+ — CID 8864141

IUPAC1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](CCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H18ClN2O/c1-17(2)14-7-9-18(10-8-14)11-12-19-15-5-3-13(16)4-6-15/h3-10H,11-12H2,1-2H3/q+1
InChIKeyABIUMKRNCJMMKW-UHFFFAOYSA-N
MW277.78 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine

1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 8864141) has the molecular formula C15H18ClN2O+ and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID8864141
Molecular FormulaC15H18ClN2O+
Molecular Weight277.78 g/mol
Exact Mass277.11
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](CCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H18ClN2O/c1-17(2)14-7-9-18(10-8-14)11-12-19-15-5-3-13(16)4-6-15/h3-10H,11-12H2,1-2H3/q+1
InChIKeyABIUMKRNCJMMKW-UHFFFAOYSA-N
XLogP2.77
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl]isoquinolin-2-ium
CID 8828784
1-N-[2-(4-chlorophenoxy)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 82096386
4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
CID 135564251
[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59002288
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
N,N-bis(4-chlorophenyl)-4-[2-(4-propan-2-ylphenoxy)ethoxy]aniline
CID 90397573
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
[2,3-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate
CID 89398527
(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
CID 66918163
N-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 8864141) is 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](CCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is ABIUMKRNCJMMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN2O/c1-17(2)14-7-9-18(10-8-14)11-12-19-15-5-3-13(16)4-6-15/h3-10H,11-12H2,1-2H3/q+1.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine?
1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 277.78 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 8864141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).