(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium

C15H21ClNO2+ — CID 141131616

IUPAC(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CC)Cc1cccc(Cl)c1
InChIInChI=1S/C15H21ClNO2/c1-4-15(18)19-10-9-17(3,5-2)12-13-7-6-8-14(16)11-13/h4,6-8,11H,1,5,9-10,12H2,2-3H3/q+1
InChIKeyJCHKPRXLVGCHCA-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.04
Rot. Bonds7

About (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium

(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium (PubChem CID 141131616) has the molecular formula C15H21ClNO2+ and a molecular weight of 282.79 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
PubChem CID141131616
Molecular FormulaC15H21ClNO2+
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CC)Cc1cccc(Cl)c1
InChIInChI=1S/C15H21ClNO2/c1-4-15(18)19-10-9-17(3,5-2)12-13-7-6-8-14(16)11-13/h4,6-8,11H,1,5,9-10,12H2,2-3H3/q+1
InChIKeyJCHKPRXLVGCHCA-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141131620
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]methyl-ethyl-dimethylazanium
CID 18413289
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
ethyl-(2-methoxy-2-oxoethyl)-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 145223428
benzylphosphanyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;hydrobromide
CID 174745644
dimethyl-(1-phenylethyl)-(2-prop-2-enoyloxyethyl)azanium
CID 23288489
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
CID 87837686
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
2-[3-(prop-2-enoyloxymethyl)phenoxy]ethyl prop-2-enoate
CID 118333634

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium (CID 141131616) is (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](C)(CC)Cc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is JCHKPRXLVGCHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClNO2/c1-4-15(18)19-10-9-17(3,5-2)12-13-7-6-8-14(16)11-13/h4,6-8,11H,1,5,9-10,12H2,2-3H3/q+1.
What are the key properties of (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 282.79 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 141131616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).