dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride

C13H18ClNO2 — CID 143304619

IUPACdimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
SMILESC[NH+](C)CC(=O)OCC=Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H17NO2.ClH/c1-14(2)11-13(15)16-10-6-9-12-7-4-3-5-8-12;/h3-9H,10-11H2,1-2H3;1H
InChIKeyMQAWXVZKYQQTLB-UHFFFAOYSA-N
MW255.75 g/mol
LogP-2.61
Rot. Bonds5

About dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride

dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride (PubChem CID 143304619) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
PubChem CID143304619
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namedimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
SMILESC[NH+](C)CC(=O)OCC=Cc1ccccc1.[Cl-]
InChIInChI=1S/C13H17NO2.ClH/c1-14(2)11-13(15)16-10-6-9-12-7-4-3-5-8-12;/h3-9H,10-11H2,1-2H3;1H
InChIKeyMQAWXVZKYQQTLB-UHFFFAOYSA-N
XLogP-2.61
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
methane;3-phenylprop-2-enyl acetate
CID 161251880
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride?
The IUPAC name of dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride (CID 143304619) is dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride.
What is the SMILES notation for dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride?
The canonical SMILES for dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride is C[NH+](C)CC(=O)OCC=Cc1ccccc1.[Cl-].
What is the InChIKey of dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride?
The InChIKey is MQAWXVZKYQQTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-14(2)11-13(15)16-10-6-9-12-7-4-3-5-8-12;/h3-9H,10-11H2,1-2H3;1H.
What are the key properties of dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride?
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride has a molecular weight of 255.75 g/mol, XLogP of -2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride is sourced from PubChem (CID 143304619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).