(NE,1S,13S)-N-(furan-2-ylmethylidene)tricyclo[7.3.1.02,7]tridec-2(7)-en-13-amine

• ChemBase ID: 181816
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: C12=C(CC3[C@@H]([C@H]1CCC3)/N=C/c1occc1)CCCC2
• Canonical SMILES: c1coc(c1)/C=N/[C@H]1C2CCC[C@H]1C1=C(C2)CCCC1
• InChI: InChI=1S/C18H23NO/c1-2-8-16-13(5-1)11-14-6-3-9-17(16)18(14)19-12-15-7-4-10-20-15/h4,7,10,12,14,17-18H,1-3,5-6,8-9,11H2/b19-12+/t14?,17-,18-/m0/s1
• InChIKey: WPJADQDDXGLFAS-HSWNWPLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE,1S,13S)-N-(furan-2-ylmethylidene)tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-amine
• IUPAC Traditional name: (NE,1S,13S)-N-(furan-2-ylmethylidene)tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-amine

Database IDs

• PubChem SID: 164237726
• PubChem CID: 16395290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.013363
• LogD (pH = 7.4): 4.042223
• Log P: 4.0426035
• Molar Refractivity: 81.8233 cm^3
• Polarizability: 31.27662 Å^3
• Polar Surface Area: 25.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds