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

• ChemBase ID: 192897
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c1(occc1)C(c1ccccc1)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)C(c1ccco1)CCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21NO3/c1-2-5-17(6-3-1)18(19-7-4-12-23-19)10-11-22-14-16-8-9-20-21(13-16)25-15-24-20/h1-9,12-13,18,22H,10-11,14-15H2
• InChIKey: BTMQQUHOGLPASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248807
• PubChem CID: 3149168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8313275
• LogD (pH = 7.4): 1.8605301
• Log P: 4.015647
• Molar Refractivity: 96.153 cm^3
• Polarizability: 37.656925 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds