4-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]-2,2-dimethyloxan-4-ol

• ChemBase ID: 187013
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: C1(CC(CCO1)(O)CNCc1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)CNCC1(O)CCOC(C1)(C)C)C
• InChI: InChI=1S/C17H28N2O2/c1-16(2)12-17(20,9-10-21-16)13-18-11-14-5-7-15(8-6-14)19(3)4/h5-8,18,20H,9-13H2,1-4H3
• InChIKey: DBTRIZJVKLKCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]-2,2-dimethyloxan-4-ol
• IUPAC Traditional name: 4-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]-2,2-dimethyloxan-4-ol

Database IDs

• PubChem SID: 164242923
• PubChem CID: 2902360

CALCULATED PROPERTIES

• Acid pKa: 14.253728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7014045
• LogD (pH = 7.4): -0.6749594
• Log P: 1.531643
• Molar Refractivity: 87.449 cm^3
• Polarizability: 33.833767 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds