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

• ChemBase ID: 189458
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(occc1)C(c1ccccc1)CCNCC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)CNCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H29NO2/c1-21(2)15-17(11-14-24-21)16-22-12-10-19(20-9-6-13-23-20)18-7-4-3-5-8-18/h3-9,13,17,19,22H,10-12,14-16H2,1-2H3
• InChIKey: YLIFUTNQCPIQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245368
• PubChem CID: 2929975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55176365
• LogD (pH = 7.4): 0.9013272
• Log P: 3.786879
• Molar Refractivity: 98.124 cm^3
• Polarizability: 38.470974 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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