2-(2,2-dimethyl-4-phenyloxan-4-yl)-3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol

• ChemBase ID: 185324
• Molecular Formular: C24H33NO3
• Molecular Mass: 383.52372
• Monoisotopic Mass: 383.24604392
• SMILES: C1(CC(OCC1)(C)C)(C(CNCc1ccc(cc1)OC)CO)c1ccccc1
• Canonical SMILES: OCC(C1(CCOC(C1)(C)C)c1ccccc1)CNCc1ccc(cc1)OC
• InChI: InChI=1S/C24H33NO3/c1-23(2)18-24(13-14-28-23,20-7-5-4-6-8-20)21(17-26)16-25-15-19-9-11-22(27-3)12-10-19/h4-12,21,25-26H,13-18H2,1-3H3
• InChIKey: CCDWOMZQBDQMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-4-phenyloxan-4-yl)-3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 2-(2,2-dimethyl-4-phenyloxan-4-yl)-3-{[(4-methoxyphenyl)methyl]amino}propan-1-ol

Database IDs

• PubChem SID: 164241234
• PubChem CID: 4681703

CALCULATED PROPERTIES

• Acid pKa: 15.402858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07517754
• LogD (pH = 7.4): 1.0802982
• Log P: 3.2631788
• Molar Refractivity: 113.6693 cm^3
• Polarizability: 44.74131 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds