(E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid

C14H19NO3 — CID 5288082

IUPAC(E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C)C(=O)O)c(O)c1
InChIInChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+
InChIKeyJAEWDFYDSACHDN-CSKARUKUSA-N
MW249.31 g/mol
LogP2.73
Rot. Bonds5

About (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 5288082) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid
PubChem CID5288082
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C)C(=O)O)c(O)c1
InChIInChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+
InChIKeyJAEWDFYDSACHDN-CSKARUKUSA-N
XLogP2.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid (CID 5288082) is (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid is CCN(CC)c1ccc(/C=C(\C)C(=O)O)c(O)c1.
What is the InChIKey of (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is JAEWDFYDSACHDN-CSKARUKUSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+.
What are the key properties of (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 5288082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).