2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid

C14H21NO6S — CID 67537228

IUPAC2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid
SMILESC=CC(=O)OCCc1ccccc1C(C)(C)N.O=S(=O)(O)O
InChIInChI=1S/C14H19NO2.H2O4S/c1-4-13(16)17-10-9-11-7-5-6-8-12(11)14(2,3)15;1-5(2,3)4/h4-8H,1,9-10,15H2,2-3H3;(H2,1,2,3,4)
InChIKeyPSZATLMUYRZLKI-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid

2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid (PubChem CID 67537228) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid.

Molecular Properties

Compound Name2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid
PubChem CID67537228
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid
SMILESC=CC(=O)OCCc1ccccc1C(C)(C)N.O=S(=O)(O)O
InChIInChI=1S/C14H19NO2.H2O4S/c1-4-13(16)17-10-9-11-7-5-6-8-12(11)14(2,3)15;1-5(2,3)4/h4-8H,1,9-10,15H2,2-3H3;(H2,1,2,3,4)
InChIKeyPSZATLMUYRZLKI-UHFFFAOYSA-N
XLogP1.50
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;hydroiodide
CID 173064353
2-[2-(2-sulfooxypropan-2-yl)phenyl]ethyl prop-2-enoate
CID 141175379
2-[2-(trifluoromethyl)phenyl]ethyl prop-2-enoate
CID 150969987
2-(2-chlorophenyl)ethyl prop-2-enoate
CID 18316827
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
dimethyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 87166362
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 141252763
[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate
CID 68900550
bis[2-(2-tert-butylphenyl)ethyl] carbonate
CID 67162129
oxo-bis[2-(2-prop-2-enoyloxyethyl)phenoxy]phosphanium
CID 23219499
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid?
The IUPAC name of 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid (CID 67537228) is 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid.
What is the SMILES notation for 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid?
The canonical SMILES for 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid is C=CC(=O)OCCc1ccccc1C(C)(C)N.O=S(=O)(O)O.
What is the InChIKey of 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid?
The InChIKey is PSZATLMUYRZLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.H2O4S/c1-4-13(16)17-10-9-11-7-5-6-8-12(11)14(2,3)15;1-5(2,3)4/h4-8H,1,9-10,15H2,2-3H3;(H2,1,2,3,4).
What are the key properties of 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid?
2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid has a molecular weight of 331.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid is sourced from PubChem (CID 67537228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).