[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 213525
• Molecular Formular: C26H45NO3
• Molecular Mass: 419.6404
• Monoisotopic Mass: 419.33994431
• SMILES: c1(c(cc(cc1)CNCCC(C1CC(OCC1)(C)C)CCC(C)C)OC)OC(C)C
• Canonical SMILES: COc1cc(CNCCC(C2CCOC(C2)(C)C)CCC(C)C)ccc1OC(C)C
• InChI: InChI=1S/C26H45NO3/c1-19(2)8-10-22(23-13-15-29-26(5,6)17-23)12-14-27-18-21-9-11-24(30-20(3)4)25(16-21)28-7/h9,11,16,19-20,22-23,27H,8,10,12-15,17-18H2,1-7H3
• InChIKey: SELYHBJLSFPMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-isopropoxy-3-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164269435
• PubChem CID: 4967517

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6294458
• LogD (pH = 7.4): 3.5596316
• Log P: 5.8275013
• Molar Refractivity: 125.9295 cm^3
• Polarizability: 50.02012 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds