[(2,2-dimethyloxan-4-yl)methyl][3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amine

• ChemBase ID: 188643
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: c1(C(c2c(OC)cccc2)CCNCC2CC(OCC2)(C)C)occc1
• Canonical SMILES: COc1ccccc1C(c1ccco1)CCNCC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H31NO3/c1-22(2)15-17(11-14-26-22)16-23-12-10-19(21-9-6-13-25-21)18-7-4-5-8-20(18)24-3/h4-9,13,17,19,23H,10-12,14-16H2,1-3H3
• InChIKey: ZJRAJVFUDNLVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyloxan-4-yl)methyl][3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amine
• IUPAC Traditional name: [(2,2-dimethyloxan-4-yl)methyl][3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amine

Database IDs

• PubChem SID: 164244553
• PubChem CID: 3541655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39472964
• LogD (pH = 7.4): 0.7657022
• Log P: 3.6292078
• Molar Refractivity: 104.5872 cm^3
• Polarizability: 40.975174 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds