4-[({3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}amino)methyl]phenol

• ChemBase ID: 191899
• Molecular Formular: C25H29NO2
• Molecular Mass: 375.50326
• Monoisotopic Mass: 375.21982917
• SMILES: c1(C(c2ccccc2)CCNCc2ccc(cc2)O)ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCNCc1ccc(cc1)O)C
• InChI: InChI=1S/C25H29NO2/c1-19(2)28-24-14-10-22(11-15-24)25(21-6-4-3-5-7-21)16-17-26-18-20-8-12-23(27)13-9-20/h3-15,19,25-27H,16-18H2,1-2H3
• InChIKey: GZMRVEFNKBOYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}amino)methyl]phenol
• IUPAC Traditional name: 4-({[3-(4-isopropoxyphenyl)-3-phenylpropyl]amino}methyl)phenol

Database IDs

• PubChem SID: 164247809
• PubChem CID: 2945915

CALCULATED PROPERTIES

• Acid pKa: 9.130717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5174642
• LogD (pH = 7.4): 3.3822207
• Log P: 4.8482437
• Molar Refractivity: 115.5297 cm^3
• Polarizability: 45.198265 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds