[(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amine

• ChemBase ID: 185587
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: C1(C(c2ccccc2)CCNCc2cc(c(cc2)OC)OC)CC(OCC1)(C)C
• Canonical SMILES: COc1cc(CNCCC(c2ccccc2)C2CCOC(C2)(C)C)ccc1OC
• InChI: InChI=1S/C25H35NO3/c1-25(2)17-21(13-15-29-25)22(20-8-6-5-7-9-20)12-14-26-18-19-10-11-23(27-3)24(16-19)28-4/h5-11,16,21-22,26H,12-15,17-18H2,1-4H3
• InChIKey: QSHBTIIFXSODCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]amine

Database IDs

• PubChem SID: 164241497
• PubChem CID: 2877797

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3669806
• LogD (pH = 7.4): 2.2789319
• Log P: 4.5671973
• Molar Refractivity: 118.5055 cm^3
• Polarizability: 46.64659 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds