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

• ChemBase ID: 5309
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: O=C(/C(=C/c1c(cc(cc1)N(CC)CC)O)/C)O
• Canonical SMILES: CCN(c1ccc(c(c1)O)/C=C(/C(=O)O)\C)CC
• InChI: 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+
• InChIKey: JAEWDFYDSACHDN-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid
• Synonyms: 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID

Database IDs

• PubChem SID: 160968738; 99444139
• PubChem CID: 5288082

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.823769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.524697
• LogD (pH = 7.4): -0.078606404
• Log P: 2.008477
• Molar Refractivity: 73.3237 cm^3
• Polarizability: 27.144741 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.79
• LOG S: -2.52
• Solubility (Water): 7.52e-01 g/l

DETAILS

DrugBank - DB07668

Drug information: experimental