4-({[2-(2,2-dimethyloxan-4-yl)ethyl]amino}methyl)-2-methoxyphenol hydrochloride

• ChemBase ID: 186840
• Molecular Formular: C17H28ClNO3
• Molecular Mass: 329.86212
• Monoisotopic Mass: 329.17577144
• SMILES: c1(c(ccc(c1)CNCCC1CC(OCC1)(C)C)O)OC.Cl
• Canonical SMILES: COc1cc(CNCCC2CCOC(C2)(C)C)ccc1O.Cl
• InChI: InChI=1S/C17H27NO3.ClH/c1-17(2)11-13(7-9-21-17)6-8-18-12-14-4-5-15(19)16(10-14)20-3;/h4-5,10,13,18-19H,6-9,11-12H2,1-3H3;1H
• InChIKey: KWSZGZAZXCEWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242750
• PubChem CID: 6603414

CALCULATED PROPERTIES

• Acid pKa: 9.392975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6397377
• LogD (pH = 7.4): 0.30785462
• Log P: 2.0085242
• Molar Refractivity: 84.7786 cm^3
• Polarizability: 33.352104 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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