[(3,4-dimethoxyphenyl)methyl]({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

• ChemBase ID: 187520
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: [C@@]1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CCNCc1ccc(c(c1)OC)OC)c1ccc(cc1)C
• InChI: InChI=1S/C26H37NO3/c1-6-25(3)19-26(14-16-30-25,22-10-7-20(2)8-11-22)13-15-27-18-21-9-12-23(28-4)24(17-21)29-5/h7-12,17,27H,6,13-16,18-19H2,1-5H3/t25?,26-/m1/s1
• InChIKey: FILLLJFDCLPDFW-FXDYGKIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl]({2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164243430
• PubChem CID: 16396840

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9678047
• LogD (pH = 7.4): 2.8475213
• Log P: 5.1716003
• Molar Refractivity: 123.3962 cm^3
• Polarizability: 48.41108 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds