benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium

C15H22NO2+ — CID 21188240

IUPACbenzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C15H22NO2/c1-12(2)15(17)18-13(3)16(4,5)11-14-9-7-6-8-10-14/h6-10,13H,1,11H2,2-5H3/q+1
InChIKeyAEXNGXDBKLKVFX-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.73
Rot. Bonds5

About benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium

benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 21188240) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID21188240
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Namebenzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C15H22NO2/c1-12(2)15(17)18-13(3)16(4,5)11-14-9-7-6-8-10-14/h6-10,13H,1,11H2,2-5H3/q+1
InChIKeyAEXNGXDBKLKVFX-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 142702934
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
CID 142712837
benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium
CID 87274161
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride
CID 87841033
1-(dimethylamino)ethyl 2-methylprop-2-enoate;phenylmethanamine
CID 174596422
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-propylazanium bromide
CID 175171875
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
CID 68660324

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 21188240) is benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OC(C)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is AEXNGXDBKLKVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO2/c1-12(2)15(17)18-13(3)16(4,5)11-14-9-7-6-8-10-14/h6-10,13H,1,11H2,2-5H3/q+1.
What are the key properties of benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 248.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 21188240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).