(2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 198253
• Molecular Formular: C25H33NO4
• Molecular Mass: 411.53382
• Monoisotopic Mass: 411.24095854
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)C(C)C
• InChI: InChI=1S/C25H33NO4/c1-18(2)24-15-25(11-13-28-24,20-6-4-5-7-21(20)27-3)10-12-26-16-19-8-9-22-23(14-19)30-17-29-22/h4-9,14,18,24,26H,10-13,15-17H2,1-3H3
• InChIKey: NMPJHGCISZRRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164254163
• PubChem CID: 4417134

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3269674
• LogD (pH = 7.4): 2.269661
• Log P: 4.52348
• Molar Refractivity: 117.4921 cm^3
• Polarizability: 46.570774 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds