[(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

• ChemBase ID: 186718
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC2(CCOC(C2)(C)C)c2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C25H35NO3/c1-19-6-9-21(10-7-19)25(13-15-29-24(2,3)18-25)12-14-26-17-20-8-11-22(27-4)23(16-20)28-5/h6-11,16,26H,12-15,17-18H2,1-5H3
• InChIKey: PGBSTHZATDCMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl]({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164242628
• PubChem CID: 2927660

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4452822
• LogD (pH = 7.4): 2.3249984
• Log P: 4.649078
• Molar Refractivity: 118.8722 cm^3
• Polarizability: 46.56606 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds