[(4-ethoxy-3-methoxyphenyl)methyl]({2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 202820
• Molecular Formular: C27H39NO4
• Molecular Mass: 441.60286
• Monoisotopic Mass: 441.28790873
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNCc1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)CNCCC1(CCOC(C1)C(C)C)c1ccccc1OC
• InChI: InChI=1S/C27H39NO4/c1-6-31-24-12-11-21(17-25(24)30-5)19-28-15-13-27(14-16-32-26(18-27)20(2)3)22-9-7-8-10-23(22)29-4/h7-12,17,20,26,28H,6,13-16,18-19H2,1-5H3
• InChIKey: OHZCFVVRZGMNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethoxy-3-methoxyphenyl)methyl]({2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: [(4-ethoxy-3-methoxyphenyl)methyl]({2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164258730
• PubChem CID: 3565884

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6619766
• Log P: 4.941712
• Molar Refractivity: 129.4002 cm^3
• Polarizability: 50.99286 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7423878

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds