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

• ChemBase ID: 188804
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: c1(c(ccc(c1)CNCCC(C1CC(OCC1)(C)C)Cc1ccccc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(C2CCOC(C2)(C)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C26H37NO3/c1-26(2)18-23(13-15-30-26)22(16-20-8-6-5-7-9-20)12-14-27-19-21-10-11-24(28-3)25(17-21)29-4/h5-11,17,22-23,27H,12-16,18-19H2,1-4H3
• InChIKey: XENNHJMHYSULQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244714
• PubChem CID: 3839668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8134462
• LogD (pH = 7.4): 2.7414494
• Log P: 5.011766
• Molar Refractivity: 123.1065 cm^3
• Polarizability: 48.492817 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds