[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl](furan-2-ylmethyl)amine

• ChemBase ID: 192436
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: c1(occc1)CNCCC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)C(Cc1ccccc1)CCNCc1ccco1
• InChI: InChI=1S/C22H31NO2/c1-22(2)16-20(11-14-25-22)19(15-18-7-4-3-5-8-18)10-12-23-17-21-9-6-13-24-21/h3-9,13,19-20,23H,10-12,14-17H2,1-2H3
• InChIKey: VGFDASKIEQFNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl](furan-2-ylmethyl)amine

Database IDs

• PubChem SID: 164248346
• PubChem CID: 3546259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4682717
• LogD (pH = 7.4): 3.072243
• Log P: 4.3873553
• Molar Refractivity: 102.571 cm^3
• Polarizability: 40.317173 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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