(furan-2-ylmethyl)(1-phenylbut-3-en-1-yl)amine; oxalic acid

• ChemBase ID: 11607
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c1cc(oc1)CNC(c1ccccc1)CC=C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.C=CCC(c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C15H17NO.C2H2O4/c1-2-7-15(13-8-4-3-5-9-13)16-12-14-10-6-11-17-14;3-1(4)2(5)6/h2-6,8-11,15-16H,1,7,12H2;(H,3,4)(H,5,6)
• InChIKey: WLWHNIVQYFFLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(1-phenylbut-3-en-1-yl)amine; oxalic acid
• IUPAC Traditional name: (furan-2-ylmethyl)(1-phenylbut-3-en-1-yl)amine; oxalic acid
• Synonyms: Furan-2-ylmethyl-(1-phenyl-but-3-enyl)-amine oxalate

Database IDs

• MDL Number: MFCD06800780
• PubChem SID: 160974914
• PubChem CID: 16239412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.925147
• LogD (pH = 7.4): 2.6593955
• Log P: 3.3959925
• Molar Refractivity: 69.8974 cm^3
• Polarizability: 27.313177 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false