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

• ChemBase ID: 187236
• Molecular Formular: C21H28ClNO2
• Molecular Mass: 361.90552
• Monoisotopic Mass: 361.18085682
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CNCc1ccc(cc1)O.Cl
• Canonical SMILES: Oc1ccc(cc1)CNCC1(CCOC(C1)(C)C)c1ccccc1.Cl
• InChI: InChI=1S/C21H27NO2.ClH/c1-20(2)15-21(12-13-24-20,18-6-4-3-5-7-18)16-22-14-17-8-10-19(23)11-9-17;/h3-11,22-23H,12-16H2,1-2H3;1H
• InChIKey: CEVUNRLLBYWXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243146
• PubChem CID: 6456079

CALCULATED PROPERTIES

• Acid pKa: 9.146682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65385985
• LogD (pH = 7.4): 1.5178012
• Log P: 2.9913936
• Molar Refractivity: 98.1305 cm^3
• Polarizability: 38.538006 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds