benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium

C13H20N3O2+ — CID 176657640

IUPACbenzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium
SMILESC=CC(=O)ON(C)[N+](C)(Cc1ccccc1)NC
InChIInChI=1S/C13H20N3O2/c1-5-13(17)18-15(3)16(4,14-2)11-12-9-7-6-8-10-12/h5-10,14H,1,11H2,2-4H3/q+1
InChIKeyWEHBVQDYBMJAKT-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.26
Rot. Bonds6

About benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium

benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium (PubChem CID 176657640) has the molecular formula C13H20N3O2+ and a molecular weight of 250.32 g/mol. Its IUPAC name is benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium.

Molecular Properties

Compound Namebenzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium
PubChem CID176657640
Molecular FormulaC13H20N3O2+
Molecular Weight250.32 g/mol
Exact Mass250.16
IUPAC Namebenzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium
SMILESC=CC(=O)ON(C)[N+](C)(Cc1ccccc1)NC
InChIInChI=1S/C13H20N3O2/c1-5-13(17)18-15(3)16(4,14-2)11-12-9-7-6-8-10-12/h5-10,14H,1,11H2,2-4H3/q+1
InChIKeyWEHBVQDYBMJAKT-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-diethyl-prop-2-enoyloxyazanium
CID 175405190
benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
CID 174601755
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
benzyl-ethyl-methyl-(3-prop-2-enoyloxypropyl)azanium iodide
CID 141382703
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl-methyl-(1-prop-2-enoyloxypropyl)-prop-2-enylazanium
CID 174548375
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823
benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride
CID 174550914
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
benzene;ethene;methyl prop-2-enoate
CID 174897686
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
azane;methyl prop-2-enoate;styrene
CID 70448676

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium?
The IUPAC name of benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium (CID 176657640) is benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium.
What is the SMILES notation for benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium?
The canonical SMILES for benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium is C=CC(=O)ON(C)[N+](C)(Cc1ccccc1)NC.
What is the InChIKey of benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium?
The InChIKey is WEHBVQDYBMJAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N3O2/c1-5-13(17)18-15(3)16(4,14-2)11-12-9-7-6-8-10-12/h5-10,14H,1,11H2,2-4H3/q+1.
What are the key properties of benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium?
benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium has a molecular weight of 250.32 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium is sourced from PubChem (CID 176657640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).