[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl](2H-1,3-benzodioxol-5-ylmethyl)amine

• ChemBase ID: 194180
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(C(c2c(OC)cccc2)CCNCc2cc3c(OCO3)cc2)cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc2c(c1)OCO2)CCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25NO5/c1-27-21-5-3-2-4-20(21)19(18-7-9-23-25(13-18)31-16-29-23)10-11-26-14-17-6-8-22-24(12-17)30-15-28-22/h2-9,12-13,19,26H,10-11,14-16H2,1H3
• InChIKey: BNAGXCARSRAPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl](2H-1,3-benzodioxol-5-ylmethyl)amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl](2H-1,3-benzodioxol-5-ylmethyl)amine

Database IDs

• PubChem SID: 164250090
• PubChem CID: 3823100

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3044702
• LogD (pH = 7.4): 2.2632947
• Log P: 4.498916
• Molar Refractivity: 115.9152 cm^3
• Polarizability: 45.769566 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds