4-[1-(2,4-dihydroxy-3-methylphenyl)-2-(methylamino)ethyl]-2-methylbenzene-1,3-diol hydrochloride

• ChemBase ID: 119796
• Molecular Formular: C17H22ClNO4
• Molecular Mass: 339.81388
• Monoisotopic Mass: 339.12373587
• SMILES: c1(c(c(c(cc1)O)C)O)C(c1c(c(c(cc1)O)C)O)CNC.Cl
• Canonical SMILES: CNCC(c1ccc(c(c1O)C)O)c1ccc(c(c1O)C)O.Cl
• InChI: InChI=1S/C17H21NO4.ClH/c1-9-14(19)6-4-11(16(9)21)13(8-18-3)12-5-7-15(20)10(2)17(12)22;/h4-7,13,18-22H,8H2,1-3H3;1H
• InChIKey: WLCKDGLQNAUSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,4-dihydroxy-3-methylphenyl)-2-(methylamino)ethyl]-2-methylbenzene-1,3-diol hydrochloride
• IUPAC Traditional name: 4-[1-(2,4-dihydroxy-3-methylphenyl)-2-(methylamino)ethyl]-2-methylbenzene-1,3-diol hydrochloride
• Synonyms: 4,4'-(2-(methylamino)ethane-1,1-diyl)bis(2-methylbenzene-1,3-diol) hydrochloride

Database IDs

• PubChem SID: 162108228
• PubChem CID: 45370855

CALCULATED PROPERTIES

• Acid pKa: 8.110423
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.07210731
• LogD (pH = 7.4): 1.4428763
• Log P: 1.8549248
• Molar Refractivity: 86.6336 cm^3
• Polarizability: 32.842407 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl