(furan-2-ylmethyl)({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 191925
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: C1(CC(OCC1)C(C)C)(c1ccccc1)CCNCc1occc1
• Canonical SMILES: CC(C1OCCC(C1)(CCNCc1ccco1)c1ccccc1)C
• InChI: InChI=1S/C21H29NO2/c1-17(2)20-15-21(11-14-24-20,18-7-4-3-5-8-18)10-12-22-16-19-9-6-13-23-19/h3-9,13,17,20,22H,10-12,14-16H2,1-2H3
• InChIKey: UMCUDUUEJCLEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: (furan-2-ylmethyl)[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]amine

Database IDs

• PubChem SID: 164247835
• PubChem CID: 3734811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.167376
• LogD (pH = 7.4): 2.74399
• Log P: 4.1181645
• Molar Refractivity: 97.6529 cm^3
• Polarizability: 38.46977 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds