2-[({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}amino)methyl]phenol hydrochloride

• ChemBase ID: 189401
• Molecular Formular: C24H34ClNO3
• Molecular Mass: 419.98466
• Monoisotopic Mass: 419.22272163
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(CC)C)CCNCc1c(O)cccc1.Cl
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccccc1O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C24H33NO3.ClH/c1-4-23(2)18-24(14-16-28-23,20-9-11-21(27-3)12-10-20)13-15-25-17-19-7-5-6-8-22(19)26;/h5-12,25-26H,4,13-18H2,1-3H3;1H
• InChIKey: DVERFKWCBMEUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}amino)methyl]phenol hydrochloride
• IUPAC Traditional name: 2-[({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}amino)methyl]phenol hydrochloride

Database IDs

• PubChem SID: 164245311
• PubChem CID: 45488550

CALCULATED PROPERTIES

• Acid pKa: 8.121944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3854707
• LogD (pH = 7.4): 2.5992796
• Log P: 3.3406909
• Molar Refractivity: 113.8727 cm^3
• Polarizability: 44.72501 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds