chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium

C15H23ClNO2+ — CID 158829603

IUPACchloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
SMILESC=CC(=O)OC(c1ccccc1)[N+](C)(C)CC.CCl
InChIInChI=1S/C14H20NO2.CH3Cl/c1-5-13(16)17-14(15(3,4)6-2)12-10-8-7-9-11-12;1-2/h5,7-11,14H,1,6H2,2-4H3;1H3/q+1;
InChIKeyIWWMRDGPQDEAOE-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.37
Rot. Bonds5

About chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium

chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium (PubChem CID 158829603) has the molecular formula C15H23ClNO2+ and a molecular weight of 284.81 g/mol. Its IUPAC name is chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium.

Molecular Properties

Compound Namechloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
PubChem CID158829603
Molecular FormulaC15H23ClNO2+
Molecular Weight284.81 g/mol
Exact Mass284.14
IUPAC Namechloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
SMILESC=CC(=O)OC(c1ccccc1)[N+](C)(C)CC.CCl
InChIInChI=1S/C14H20NO2.CH3Cl/c1-5-13(16)17-14(15(3,4)6-2)12-10-8-7-9-11-12;1-2/h5,7-11,14H,1,6H2,2-4H3;1H3/q+1;
InChIKeyIWWMRDGPQDEAOE-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-phenylethyl prop-2-enoate
CID 175321764
dimethyl-(1-phenylethyl)-(2-prop-2-enoyloxyethyl)azanium
CID 23288489
benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
CID 174601755
[methoxy(phenyl)methyl] prop-2-enoate;prop-2-enoic acid
CID 159520635
[ethoxy(phenyl)methyl]-ethyl-dimethylazanium
CID 87407327
[dimethoxysilyloxy(phenyl)methyl] prop-2-enoate
CID 175167916
1-phenylpropyl prop-2-enoate;sulfuric acid
CID 174783209
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
[ethoxy(phenyl)methyl]-ethyl-dimethylazanium;chloride;hydrate
CID 87575810
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride
CID 175094010

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium?
The IUPAC name of chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium (CID 158829603) is chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium.
What is the SMILES notation for chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium?
The canonical SMILES for chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium is C=CC(=O)OC(c1ccccc1)[N+](C)(C)CC.CCl.
What is the InChIKey of chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium?
The InChIKey is IWWMRDGPQDEAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO2.CH3Cl/c1-5-13(16)17-14(15(3,4)6-2)12-10-8-7-9-11-12;1-2/h5,7-11,14H,1,6H2,2-4H3;1H3/q+1;.
What are the key properties of chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium?
chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium has a molecular weight of 284.81 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium is sourced from PubChem (CID 158829603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).