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

• ChemBase ID: 182217
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CNCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H29NO2/c1-21(2)17-22(13-15-25-21,19-6-4-3-5-7-19)12-14-23-16-18-8-10-20(24)11-9-18/h3-11,23-24H,12-17H2,1-2H3
• InChIKey: SUYSFVCOGZNFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238127
• PubChem CID: 4358339

CALCULATED PROPERTIES

• Acid pKa: 9.137991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9425522
• LogD (pH = 7.4): 1.8066614
• Log P: 3.2762637
• Molar Refractivity: 102.8855 cm^3
• Polarizability: 40.384624 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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