(3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C15H21ClNO2+ — CID 56599573

IUPAC(3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H21ClNO2/c1-12(2)15(18)19-9-8-17(3,4)11-13-6-5-7-14(16)10-13/h5-7,10H,1,8-9,11H2,2-4H3/q+1
InChIKeyMZAYCBUQTKTGQY-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.04
Rot. Bonds6

About (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

(3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 56599573) has the molecular formula C15H21ClNO2+ and a molecular weight of 282.79 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID56599573
Molecular FormulaC15H21ClNO2+
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name(3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H21ClNO2/c1-12(2)15(18)19-9-8-17(3,4)11-13-6-5-7-14(16)10-13/h5-7,10H,1,8-9,11H2,2-4H3/q+1
InChIKeyMZAYCBUQTKTGQY-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

Benzenemethanaminium, N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1)
CID 94530
Dimethylaminoethyl acrylate benzyl chloride
CID 162073
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 44139789
Benzyldiethyl(2-((2-methyl-1-oxoallyl)oxy)ethyl)ammonium chloride
CID 3016458
Benzyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;dimethyl-bis(prop-2-enyl)azanium;dichloride
CID 44149203
ethyl N-(3,4-dichlorobenzyl)-N-methylglycinate
CID 782393
Benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 44542864
Methylacryloxyethyl dimethylbenzyl ammonium chloride
CID 140411678
2-[Dimethylbenzylamino]ethyl 2-methylprop-2-enoate
CID 94531
2-(Acryloyloxy)-N-benzyl-N,N-dimethylethanaminium
CID 162074
Benzyldiethyl(2-((1-oxoallyl)oxy)ethyl)ammonium chloride
CID 3016663
Benzyldiethyl(2-((2-methyl-1-oxoallyl)oxy)propyl)ammonium chloride
CID 3022631

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 56599573) is (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](C)(C)Cc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is MZAYCBUQTKTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClNO2/c1-12(2)15(18)19-9-8-17(3,4)11-13-6-5-7-14(16)10-13/h5-7,10H,1,8-9,11H2,2-4H3/q+1.
What are the key properties of (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
(3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 282.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 56599573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).