4-[({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

• ChemBase ID: 186482
• Molecular Formular: C25H36N2O
• Molecular Mass: 380.56614
• Monoisotopic Mass: 380.28276378
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C1(CCNCc2ccc(cc2)N(C)C)CCOC(C1)(C)C
• InChI: InChI=1S/C25H36N2O/c1-20-6-10-22(11-7-20)25(15-17-28-24(2,3)19-25)14-16-26-18-21-8-12-23(13-9-21)27(4)5/h6-13,26H,14-19H2,1-5H3
• InChIKey: DAJOHPXLUUKMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242392
• PubChem CID: 3813340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8076165
• LogD (pH = 7.4): 2.474324
• Log P: 5.0724645
• Molar Refractivity: 120.3744 cm^3
• Polarizability: 46.397095 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds