methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride

C13H18ClNO2 — CID 141252763

IUPACmethyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
SMILESC=CC(=O)OCCc1ccccc1C[NH2+]C.[Cl-]
InChIInChI=1S/C13H17NO2.ClH/c1-3-13(15)16-9-8-11-6-4-5-7-12(11)10-14-2;/h3-7,14H,1,8-10H2,2H3;1H
InChIKeyJBPFOQPQDZZXFB-UHFFFAOYSA-N
MW255.75 g/mol
LogP-2.34
Rot. Bonds6

About methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride

methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride (PubChem CID 141252763) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
PubChem CID141252763
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
SMILESC=CC(=O)OCCc1ccccc1C[NH2+]C.[Cl-]
InChIInChI=1S/C13H17NO2.ClH/c1-3-13(15)16-9-8-11-6-4-5-7-12(11)10-14-2;/h3-7,14H,1,8-10H2,2H3;1H
InChIKeyJBPFOQPQDZZXFB-UHFFFAOYSA-N
XLogP-2.34
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 87166362
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
2-(2-chlorophenyl)ethyl prop-2-enoate
CID 18316827
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;hydroiodide
CID 173064353
2-[2-(trifluoromethyl)phenyl]ethyl prop-2-enoate
CID 150969987
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
oxo-bis[2-(2-prop-2-enoyloxyethyl)phenoxy]phosphanium
CID 23219499
tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride
CID 140990808
2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid
CID 67537228
2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate
CID 141175379
2-(2-propylphenoxy)ethyl prop-2-enoate
CID 154077444

Frequently Asked Questions

What is the IUPAC name of methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride?
The IUPAC name of methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride (CID 141252763) is methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride.
What is the SMILES notation for methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride?
The canonical SMILES for methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride is C=CC(=O)OCCc1ccccc1C[NH2+]C.[Cl-].
What is the InChIKey of methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride?
The InChIKey is JBPFOQPQDZZXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c1-3-13(15)16-9-8-11-6-4-5-7-12(11)10-14-2;/h3-7,14H,1,8-10H2,2H3;1H.
What are the key properties of methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride?
methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride has a molecular weight of 255.75 g/mol, XLogP of -2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride is sourced from PubChem (CID 141252763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).