[(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine hydrochloride

• ChemBase ID: 184438
• Molecular Formular: C25H36ClNO4
• Molecular Mass: 450.01064
• Monoisotopic Mass: 449.23328632
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCNCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C1(CCNCc2ccc(c(c2)OC)OC)CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C25H35NO4.ClH/c1-24(2)18-25(13-15-30-24,20-7-9-21(27-3)10-8-20)12-14-26-17-19-6-11-22(28-4)23(16-19)29-5;/h6-11,16,26H,12-15,17-18H2,1-5H3;1H
• InChIKey: VCNCRCCJPORBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine hydrochloride
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine hydrochloride

Database IDs

• PubChem SID: 164240348
• PubChem CID: 44668993

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77393204
• LogD (pH = 7.4): 1.6512222
• Log P: 3.9779854
• Molar Refractivity: 120.2942 cm^3
• Polarizability: 47.303905 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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