benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride

C14H20ClNO2 — CID 126476885

IUPACbenzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride
SMILESC=CCOC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C14H20NO2.ClH/c1-4-10-17-14(16)12-15(2,3)11-13-8-6-5-7-9-13;/h4-9H,1,10-12H2,2-3H3;1H/q+1;/p-1
InChIKeySHBBALKEFGSKKY-UHFFFAOYSA-M
MW269.77 g/mol
LogP-1.00
Rot. Bonds6

About benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride

benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride (PubChem CID 126476885) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride
PubChem CID126476885
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namebenzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride
SMILESC=CCOC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C14H20NO2.ClH/c1-4-10-17-14(16)12-15(2,3)11-13-8-6-5-7-9-13;/h4-9H,1,10-12H2,2-3H3;1H/q+1;/p-1
InChIKeySHBBALKEFGSKKY-UHFFFAOYSA-M
XLogP-1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride 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

benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 173433329
benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
CID 20504379
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
CID 18528273
benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
CID 15611864
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
prop-2-enyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 67260605
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride?
The IUPAC name of benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride (CID 126476885) is benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride.
What is the SMILES notation for benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride?
The canonical SMILES for benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride is C=CCOC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride?
The InChIKey is SHBBALKEFGSKKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO2.ClH/c1-4-10-17-14(16)12-15(2,3)11-13-8-6-5-7-9-13;/h4-9H,1,10-12H2,2-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride?
benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride has a molecular weight of 269.77 g/mol, XLogP of -1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride is sourced from PubChem (CID 126476885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).