ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium

C15H22NO2+ — CID 134479452

IUPACethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
SMILESCC[N+](C)(C)CCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H22NO2/c1-4-16(2,3)12-13-18-15(17)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3/q+1
InChIKeyXVOBTPSAGHZYDY-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.34
Rot. Bonds6

About ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium

ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium (PubChem CID 134479452) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
PubChem CID134479452
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Nameethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
SMILESCC[N+](C)(C)CCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H22NO2/c1-4-16(2,3)12-13-18-15(17)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3/q+1
InChIKeyXVOBTPSAGHZYDY-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.34
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

triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride
CID 23459285
2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate
CID 70468065
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium (CID 134479452) is ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium is CC[N+](C)(C)CCOC(=O)C=Cc1ccccc1.
What is the InChIKey of ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is XVOBTPSAGHZYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO2/c1-4-16(2,3)12-13-18-15(17)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3/q+1.
What are the key properties of ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 248.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 134479452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).