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

• ChemBase ID: 202389
• Molecular Formular: C27H39NO3
• Molecular Mass: 425.60346
• Monoisotopic Mass: 425.29299411
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCNCc1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)CNCCC1(CCOC(C1)C(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C27H39NO3/c1-6-30-24-12-9-22(17-25(24)29-5)19-28-15-13-27(23-10-7-21(4)8-11-23)14-16-31-26(18-27)20(2)3/h7-12,17,20,26,28H,6,13-16,18-19H2,1-5H3
• InChIKey: CJHMCYLLXMOHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258299
• PubChem CID: 4297804

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4091396
• LogD (pH = 7.4): 3.2900846
• Log P: 5.6128044
• Molar Refractivity: 127.9782 cm^3
• Polarizability: 50.256092 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds