(E)-(furan-2-ylmethylidene)({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase ID: 202432
• Molecular Formular: C20H33NO2
• Molecular Mass: 319.48152
• Monoisotopic Mass: 319.2511293
• SMILES: c1(occc1)/C=N/CCC1(CC(OCC1)C(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CC/N=C/c2ccco2)CCOC(C1)C(C)C)C
• InChI: InChI=1S/C20H33NO2/c1-16(2)7-8-20(10-13-23-19(14-20)17(3)4)9-11-21-15-18-6-5-12-22-18/h5-6,12,15-17,19H,7-11,13-14H2,1-4H3/b21-15+
• InChIKey: FKQSUVMEINHMLZ-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(furan-2-ylmethylidene)({2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: (E)-(furan-2-ylmethylidene)({2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164258342
• PubChem CID: 3350464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7689414
• LogD (pH = 7.4): 4.9918456
• Log P: 4.995577
• Molar Refractivity: 96.1993 cm^3
• Polarizability: 37.347553 Å^3
• Polar Surface Area: 34.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds