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

• ChemBase ID: 187478
• Molecular Formular: C26H37NO4
• Molecular Mass: 427.57628
• Monoisotopic Mass: 427.27225867
• SMILES: [C@@]1(c2c(OC)cccc2)(CC(OCC1)(CC)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCC[C@]2(CCOC(C2)(C)CC)c2ccccc2OC)ccc1OC
• InChI: InChI=1S/C26H37NO4/c1-6-25(2)19-26(14-16-31-25,21-9-7-8-10-22(21)28-3)13-15-27-18-20-11-12-23(29-4)24(17-20)30-5/h7-12,17,27H,6,13-16,18-19H2,1-5H3/t25?,26-/m1/s1
• InChIKey: LZCRRXFBCSZFKT-FXDYGKIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243388
• PubChem CID: 16396831

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3010396
• LogD (pH = 7.4): 2.2194052
• Log P: 4.500508
• Molar Refractivity: 124.8182 cm^3
• Polarizability: 49.149124 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds