[(3,4-dimethoxyphenyl)methyl][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

• ChemBase ID: 185282
• Molecular Formular: C24H33NO3
• Molecular Mass: 383.52372
• Monoisotopic Mass: 383.24604392
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C24H33NO3/c1-23(2)18-24(13-15-28-23,20-8-6-5-7-9-20)12-14-25-17-19-10-11-21(26-3)22(16-19)27-4/h5-11,16,25H,12-15,17-18H2,1-4H3
• InChIKey: PHQBWVFXRVFTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

Database IDs

• PubChem SID: 164241192
• PubChem CID: 2835274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9327831
• LogD (pH = 7.4): 1.8210666
• Log P: 4.135657
• Molar Refractivity: 113.831 cm^3
• Polarizability: 44.800488 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds