benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium

C15H22NO2+ — CID 87274161

IUPACbenzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium
SMILESC=C(C)C(=O)O[N+](C)(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H22NO2/c1-12(2)15(17)18-16(5,13(3)4)11-14-9-7-6-8-10-14/h6-10,13H,1,11H2,2-5H3/q+1
InChIKeyYWOYNEWEULZTEM-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.08
Rot. Bonds5

About benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium

benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium (PubChem CID 87274161) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium.

Molecular Properties

Compound Namebenzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium
PubChem CID87274161
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Namebenzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium
SMILESC=C(C)C(=O)O[N+](C)(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H22NO2/c1-12(2)15(17)18-16(5,13(3)4)11-14-9-7-6-8-10-14/h6-10,13H,1,11H2,2-5H3/q+1
InChIKeyYWOYNEWEULZTEM-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 21188240
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
CID 142712837
(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 142702934
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
benzyl-dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]azanium chloride
CID 87841033
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
CID 68660324
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethoxymethyl)azanium
CID 174680990

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium?
The IUPAC name of benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium (CID 87274161) is benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium.
What is the SMILES notation for benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium?
The canonical SMILES for benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium is C=C(C)C(=O)O[N+](C)(Cc1ccccc1)C(C)C.
What is the InChIKey of benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium?
The InChIKey is YWOYNEWEULZTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO2/c1-12(2)15(17)18-16(5,13(3)4)11-14-9-7-6-8-10-14/h6-10,13H,1,11H2,2-5H3/q+1.
What are the key properties of benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium?
benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium has a molecular weight of 248.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium is sourced from PubChem (CID 87274161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).