[3-(furan-2-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 212521
• Molecular Formular: C22H33NO2
• Molecular Mass: 343.50292
• Monoisotopic Mass: 343.2511293
• SMILES: c1(occc1)C(CCC(C)C)CCNCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(CCC(c1ccco1)CCNCc1ccc(cc1)OC(C)C)C
• InChI: InChI=1S/C22H33NO2/c1-17(2)7-10-20(22-6-5-15-24-22)13-14-23-16-19-8-11-21(12-9-19)25-18(3)4/h5-6,8-9,11-12,15,17-18,20,23H,7,10,13-14,16H2,1-4H3
• InChIKey: NILBKBHOFCDFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-yl)-6-methylheptyl]({[4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: [3-(furan-2-yl)-6-methylheptyl][(4-isopropoxyphenyl)methyl]amine

Database IDs

• PubChem SID: 164268431
• PubChem CID: 4965110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.293855
• LogD (pH = 7.4): 3.1972902
• Log P: 5.4950466
• Molar Refractivity: 104.2733 cm^3
• Polarizability: 41.035625 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds