(E)-(2H-1,3-benzodioxol-5-ylmethylidene)({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

• ChemBase ID: 202604
• Molecular Formular: C22H33NO3
• Molecular Mass: 359.50232
• Monoisotopic Mass: 359.24604392
• SMILES: c12c(OCO1)ccc(c2)/C=N/CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CC/N=C/c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H33NO3/c1-17(2)7-8-22(10-12-26-21(3,4)15-22)9-11-23-14-18-5-6-19-20(13-18)25-16-24-19/h5-6,13-14,17H,7-12,15-16H2,1-4H3/b23-14+
• InChIKey: IJZWOXUHBZIEBU-OEAKJJBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2H-1,3-benzodioxol-5-ylmethylidene)({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine
• IUPAC Traditional name: (E)-(2H-1,3-benzodioxol-5-ylmethylidene)({2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl})amine

Database IDs

• PubChem SID: 164258514
• PubChem CID: 4552064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2811406
• LogD (pH = 7.4): 4.751027
• Log P: 4.951645
• Molar Refractivity: 105.2179 cm^3
• Polarizability: 41.095684 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds