(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid

C13H17NO3 — CID 170873192

IUPAC(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(N(C)CCO)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10(13(16)17)9-11-3-5-12(6-4-11)14(2)7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b10-9+
InChIKeyPWZRQNAXCSEFFK-MDZDMXLPSA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds5

About (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 170873192) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID170873192
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(N(C)CCO)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10(13(16)17)9-11-3-5-12(6-4-11)14(2)7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b10-9+
InChIKeyPWZRQNAXCSEFFK-MDZDMXLPSA-N
XLogP1.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.60
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-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid (CID 170873192) is (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(N(C)CCO)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is PWZRQNAXCSEFFK-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(13(16)17)9-11-3-5-12(6-4-11)14(2)7-8-15/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)/b10-9+.
What are the key properties of (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).