4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)-2-methoxyphenol

• ChemBase ID: 185043
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)c2ccccc2)ccc1O
• InChI: InChI=1S/C23H31NO3/c1-22(2)17-23(12-14-27-22,19-7-5-4-6-8-19)11-13-24-16-18-9-10-20(25)21(15-18)26-3/h4-10,15,24-25H,11-14,16-17H2,1-3H3
• InChIKey: BTRKQQZHDJJSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)-2-methoxyphenol
• IUPAC Traditional name: 4-({[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amino}methyl)-2-methoxyphenol

Database IDs

• PubChem SID: 164240953
• PubChem CID: 2835276

CALCULATED PROPERTIES

• Acid pKa: 9.418568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78970665
• LogD (pH = 7.4): 1.7011687
• Log P: 3.425753
• Molar Refractivity: 109.3487 cm^3
• Polarizability: 42.882423 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds