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

• ChemBase ID: 189329
• Molecular Formular: C24H34ClNO3
• Molecular Mass: 419.98466
• Monoisotopic Mass: 419.22272163
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(CC)C)CCNCc1c(O)cccc1.Cl
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccccc2O)CCOC(C1)(C)CC.Cl
• InChI: InChI=1S/C24H33NO3.ClH/c1-4-23(2)18-24(14-16-28-23,20-10-6-8-12-22(20)27-3)13-15-25-17-19-9-5-7-11-21(19)26;/h5-12,25-26H,4,13-18H2,1-3H3;1H
• InChIKey: PYBQHSIQADMZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245239
• PubChem CID: 44522267

CALCULATED PROPERTIES

• Acid pKa: 8.124501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3856534
• LogD (pH = 7.4): 2.6004071
• Log P: 3.3399587
• Molar Refractivity: 113.8727 cm^3
• Polarizability: 44.726593 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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