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

• ChemBase ID: 222569
• Molecular Formular: C24H31NO4
• Molecular Mass: 397.50724
• Monoisotopic Mass: 397.22530848
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO4/c1-23(2)16-24(11-13-29-23,19-5-7-20(26-3)8-6-19)10-12-25-15-18-4-9-21-22(14-18)28-17-27-21/h4-9,14,25H,10-13,15-17H2,1-3H3
• InChIKey: PMHNCLPUURWNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278479
• PubChem CID: 42649039

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71517974
• LogD (pH = 7.4): 1.6169319
• Log P: 3.9165614
• Molar Refractivity: 113.1347 cm^3
• Polarizability: 44.726353 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds