[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 193505
• Molecular Formular: C26H29NO3
• Molecular Mass: 403.51336
• Monoisotopic Mass: 403.21474379
• SMILES: c1(cc2c(OCO2)cc1)C(c1ccccc1)CCNCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCC(c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C26H29NO3/c1-19(2)30-23-11-8-20(9-12-23)17-27-15-14-24(21-6-4-3-5-7-21)22-10-13-25-26(16-22)29-18-28-25/h3-13,16,19,24,27H,14-15,17-18H2,1-2H3
• InChIKey: BFBBBRZBSPKHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl][(4-isopropoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164249415
• PubChem CID: 2921308

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4369662
• LogD (pH = 7.4): 3.2297068
• Log P: 5.649066
• Molar Refractivity: 119.3157 cm^3
• Polarizability: 47.01992 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds