[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 187046
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c1(C(c2c(OC)cccc2)CCNCc2ccc(cc2)OC)cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)CNCCC(c1ccccc1OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27NO4/c1-27-20-10-7-18(8-11-20)16-26-14-13-21(22-5-3-4-6-23(22)28-2)19-9-12-24-25(15-19)30-17-29-24/h3-12,15,21,26H,13-14,16-17H2,1-2H3
• InChIKey: LBMRVOOUBNQXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl][(4-methoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164242956
• PubChem CID: 3137711

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.508441
• LogD (pH = 7.4): 2.3297634
• Log P: 4.718012
• Molar Refractivity: 116.6115 cm^3
• Polarizability: 45.831802 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds