2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium

C13H19ClNO+ — CID 7413567

IUPAC2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
SMILESC=CCc1cc(Cl)ccc1OCC[NH+](C)C
InChIInChI=1S/C13H18ClNO/c1-4-5-11-10-12(14)6-7-13(11)16-9-8-15(2)3/h4,6-7,10H,1,5,8-9H2,2-3H3/p+1
InChIKeyATSQKJJGZQDNKO-UHFFFAOYSA-O
MW240.75 g/mol
LogP1.59
Rot. Bonds6

About 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium

2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium (PubChem CID 7413567) has the molecular formula C13H19ClNO+ and a molecular weight of 240.75 g/mol. Its IUPAC name is 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium.

Molecular Properties

Compound Name2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
PubChem CID7413567
Molecular FormulaC13H19ClNO+
Molecular Weight240.75 g/mol
Exact Mass240.11
IUPAC Name2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
SMILESC=CCc1cc(Cl)ccc1OCC[NH+](C)C
InChIInChI=1S/C13H18ClNO/c1-4-5-11-10-12(14)6-7-13(11)16-9-8-15(2)3/h4,6-7,10H,1,5,8-9H2,2-3H3/p+1
InChIKeyATSQKJJGZQDNKO-UHFFFAOYSA-O
XLogP1.59
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
methyl 2-(4-chloro-2-prop-2-enylphenoxy)acetate
CID 69275051
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
CID 2922806
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
CID 2924081
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
CID 2184806
dimethyl-[2-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethylazaniumyl]ethyl]azanium
CID 7472915
[5-chloro-2-(4-methoxybutoxy)phenyl]methanol
CID 104647989
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161
2,5-dichloro-1-(2,5-dichloro-3-prop-2-enylphenoxy)-3-prop-2-enylbenzene
CID 141308545
3-(4-ethoxy-2-prop-2-enylphenoxy)propan-1-amine
CID 62598605
[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4151159

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium?
The IUPAC name of 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium (CID 7413567) is 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium.
What is the SMILES notation for 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium?
The canonical SMILES for 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium is C=CCc1cc(Cl)ccc1OCC[NH+](C)C.
What is the InChIKey of 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium?
The InChIKey is ATSQKJJGZQDNKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18ClNO/c1-4-5-11-10-12(14)6-7-13(11)16-9-8-15(2)3/h4,6-7,10H,1,5,8-9H2,2-3H3/p+1.
What are the key properties of 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium?
2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium has a molecular weight of 240.75 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium is sourced from PubChem (CID 7413567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).