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

• ChemBase ID: 193057
• Molecular Formular: C27H31NO3
• Molecular Mass: 417.53994
• Monoisotopic Mass: 417.23039386
• SMILES: c12cc(C(Cc3ccccc3)CCNCc3ccc(OC(C)C)cc3)ccc1OCO2
• Canonical SMILES: CC(Oc1ccc(cc1)CNCCC(c1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C27H31NO3/c1-20(2)31-25-11-8-22(9-12-25)18-28-15-14-24(16-21-6-4-3-5-7-21)23-10-13-26-27(17-23)30-19-29-26/h3-13,17,20,24,28H,14-16,18-19H2,1-2H3
• InChIKey: NPVDXABGLDGIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248967
• PubChem CID: 3758914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8824697
• LogD (pH = 7.4): 3.6860175
• Log P: 6.0936346
• Molar Refractivity: 123.9167 cm^3
• Polarizability: 48.788445 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds