4-[({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase ID: 185287
• Molecular Formular: C25H36N2O2
• Molecular Mass: 396.56554
• Monoisotopic Mass: 396.2776784
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccc(cc2)N(C)C)CCOC(C1)(C)C
• InChI: InChI=1S/C25H36N2O2/c1-24(2)19-25(15-17-29-24,22-8-6-7-9-23(22)28-5)14-16-26-18-20-10-12-21(13-11-20)27(3)4/h6-13,26H,14-19H2,1-5H3
• InChIKey: OAVTYOIOESAJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241197
• PubChem CID: 3129829

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1385442
• LogD (pH = 7.4): 1.8428588
• Log P: 4.401372
• Molar Refractivity: 121.7964 cm^3
• Polarizability: 47.119804 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds