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

C15H21ClNO2+ — CID 141131620

IUPAC(4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CC)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClNO2/c1-4-15(18)19-11-10-17(3,5-2)12-13-6-8-14(16)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3/q+1
InChIKeyXQQUWILGYRRIQT-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.04
Rot. Bonds7

About (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium

(4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium (PubChem CID 141131620) has the molecular formula C15H21ClNO2+ and a molecular weight of 282.79 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
PubChem CID141131620
Molecular FormulaC15H21ClNO2+
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name(4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(CC)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClNO2/c1-4-15(18)19-11-10-17(3,5-2)12-13-6-8-14(16)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3/q+1
InChIKeyXQQUWILGYRRIQT-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

(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141131616
[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]methyl-ethyl-dimethylazanium
CID 18413289
benzyl-ethyl-methyl-(3-prop-2-enoyloxypropyl)azanium iodide
CID 141382703
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
ethyl-(2-methoxy-2-oxoethyl)-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 145223428
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 86744146
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
CID 164853911
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium (CID 141131620) is (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](C)(CC)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is XQQUWILGYRRIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClNO2/c1-4-15(18)19-11-10-17(3,5-2)12-13-6-8-14(16)9-7-13/h4,6-9H,1,5,10-12H2,2-3H3/q+1.
What are the key properties of (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium?
(4-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 (4-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 141131620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).