(2H-1,3-benzodioxol-5-ylmethyl)[3-(furan-2-yl)-4-phenylbutyl]amine

• ChemBase ID: 193330
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(occc1)C(Cc1ccccc1)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)CC(c1ccco1)CCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23NO3/c1-2-5-17(6-3-1)13-19(20-7-4-12-24-20)10-11-23-15-18-8-9-21-22(14-18)26-16-25-21/h1-9,12,14,19,23H,10-11,13,15-16H2
• InChIKey: MYFUARFSKYJVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(furan-2-yl)-4-phenylbutyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(furan-2-yl)-4-phenylbutyl]amine

Database IDs

• PubChem SID: 164249240
• PubChem CID: 3412958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2771629
• LogD (pH = 7.4): 2.3143017
• Log P: 4.4602156
• Molar Refractivity: 100.754 cm^3
• Polarizability: 39.42611 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds