4-({[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline

• ChemBase ID: 187015
• Molecular Formular: C26H38N2O2
• Molecular Mass: 410.59212
• Monoisotopic Mass: 410.29332847
• SMILES: C1(C(c2ccc(cc2)OC)CCNCc2ccc(N(C)C)cc2)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C(C1CCOC(C1)(C)C)CCNCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H38N2O2/c1-26(2)18-22(15-17-30-26)25(21-8-12-24(29-5)13-9-21)14-16-27-19-20-6-10-23(11-7-20)28(3)4/h6-13,22,25,27H,14-19H2,1-5H3
• InChIKey: VFGLKIPXEJOLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-({[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline

Database IDs

• PubChem SID: 164242925
• PubChem CID: 5198064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5696971
• LogD (pH = 7.4): 2.2482085
• Log P: 4.8329124
• Molar Refractivity: 126.4709 cm^3
• Polarizability: 48.964977 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds