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

• ChemBase ID: 186651
• Molecular Formular: C28H42N2O2
• Molecular Mass: 438.64528
• Monoisotopic Mass: 438.32462859
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCN(Cc1ccc(N(C)C)cc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C28H42N2O2/c1-7-18-30(21-23-8-12-25(13-9-23)29(4)5)19-16-28(17-20-32-27(2,3)22-28)24-10-14-26(31-6)15-11-24/h8-15H,7,16-22H2,1-6H3
• InChIKey: XZMRTMSMRYDEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242561
• PubChem CID: 3263922

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.155081
• LogD (pH = 7.4): 2.8245325
• Log P: 5.66375
• Molar Refractivity: 136.3637 cm^3
• Polarizability: 52.6554 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds