[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate

C17H21NO4 — CID 68900550

IUPAC[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate
SMILESC=CC(=O)OC(C)(OC(=O)C=C)c1ccccc1C(C)(C)N
InChIInChI=1S/C17H21NO4/c1-6-14(19)21-17(5,22-15(20)7-2)13-11-9-8-10-12(13)16(3,4)18/h6-11H,1-2,18H2,3-5H3
InChIKeyYUGFEMUBUWCTNK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.51
Rot. Bonds6

About [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate

[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate (PubChem CID 68900550) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate.

Molecular Properties

Compound Name[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate
PubChem CID68900550
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate
SMILESC=CC(=O)OC(C)(OC(=O)C=C)c1ccccc1C(C)(C)N
InChIInChI=1S/C17H21NO4/c1-6-14(19)21-17(5,22-15(20)7-2)13-11-9-8-10-12(13)16(3,4)18/h6-11H,1-2,18H2,3-5H3
InChIKeyYUGFEMUBUWCTNK-UHFFFAOYSA-N
XLogP2.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-aminopropan-2-yl)phenyl]propan-2-amine
CID 21264783
2-[2-(2-aminopropan-2-yl)phenyl]ethyl prop-2-enoate;sulfuric acid
CID 67537228
(1-phenyl-1-phenylmethoxyethyl) prop-2-enoate
CID 175303935
azane;1,1-diaminoethyl prop-2-enoate;hydrochloride
CID 175516983
(2R)-2-amino-2-(2-ethenylphenyl)propanoic acid
CID 130657894
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2,3,3-trimethylpentan-2-yl prop-2-enoate
CID 129167601
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
3-phenylpentan-3-yl prop-2-enoate
CID 22709184
(3-amino-3-hydroxy-2-methylpentan-2-yl) prop-2-enoate
CID 87534109

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate?
The IUPAC name of [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate (CID 68900550) is [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate.
What is the SMILES notation for [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate?
The canonical SMILES for [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate is C=CC(=O)OC(C)(OC(=O)C=C)c1ccccc1C(C)(C)N.
What is the InChIKey of [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate?
The InChIKey is YUGFEMUBUWCTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-6-14(19)21-17(5,22-15(20)7-2)13-11-9-8-10-12(13)16(3,4)18/h6-11H,1-2,18H2,3-5H3.
What are the key properties of [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate?
[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate has a molecular weight of 303.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate is sourced from PubChem (CID 68900550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).