4-({[(3-ethoxy-4-methoxyphenyl)methyl]amino}methyl)-2,2-dimethyloxan-4-ol

• ChemBase ID: 203505
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: c1(c(ccc(c1)CNCC1(CC(OCC1)(C)C)O)OC)OCC
• Canonical SMILES: CCOc1cc(CNCC2(O)CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C18H29NO4/c1-5-22-16-10-14(6-7-15(16)21-4)11-19-13-18(20)8-9-23-17(2,3)12-18/h6-7,10,19-20H,5,8-9,11-13H2,1-4H3
• InChIKey: JKVULIFEVYXDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3-ethoxy-4-methoxyphenyl)methyl]amino}methyl)-2,2-dimethyloxan-4-ol
• IUPAC Traditional name: 4-({[(3-ethoxy-4-methoxyphenyl)methyl]amino}methyl)-2,2-dimethyloxan-4-ol

Database IDs

• PubChem SID: 164259415
• PubChem CID: 3526061

CALCULATED PROPERTIES

• Acid pKa: 14.253621
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6759796
• LogD (pH = 7.4): -0.44349745
• Log P: 1.4650645
• Molar Refractivity: 90.6954 cm^3
• Polarizability: 35.886246 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds