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

• ChemBase ID: 192045
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: C1(CC(OCC1)C(C)C)(c1ccccc1)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)C(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C25H35NO3/c1-19(2)24-17-25(13-15-29-24,21-8-6-5-7-9-21)12-14-26-18-20-10-11-22(27-3)23(16-20)28-4/h5-11,16,19,24,26H,12-15,17-18H2,1-4H3
• InChIKey: HKZGFXRTZIEFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]amine

Database IDs

• PubChem SID: 164247955
• PubChem CID: 4297273

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5396996
• LogD (pH = 7.4): 2.4279635
• Log P: 4.742575
• Molar Refractivity: 118.1884 cm^3
• Polarizability: 46.645473 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds