{2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 182506
• Molecular Formular: C24H34ClNO3
• Molecular Mass: 419.98466
• Monoisotopic Mass: 419.22272163
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCNCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNCCC1(CCOC(C1)(C)C)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C24H33NO3.ClH/c1-23(2)18-24(14-16-28-23,20-7-11-22(27-4)12-8-20)13-15-25-17-19-5-9-21(26-3)10-6-19;/h5-12,25H,13-18H2,1-4H3;1H
• InChIKey: ZFYKELYBFVYNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: {2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}[(4-methoxyphenyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164238416
• PubChem CID: 2871829

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9215301
• LogD (pH = 7.4): 1.6897765
• Log P: 4.135657
• Molar Refractivity: 113.831 cm^3
• Polarizability: 44.798096 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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