[1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine; oxalic acid

• ChemBase ID: 191425
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: C(=O)(C(=O)O)O.c1(occc1)C(NCCc1ccccc1)CC=C
• Canonical SMILES: OC(=O)C(=O)O.C=CCC(c1ccco1)NCCc1ccccc1
• InChI: InChI=1S/C16H19NO.C2H2O4/c1-2-7-15(16-10-6-13-18-16)17-12-11-14-8-4-3-5-9-14;3-1(4)2(5)6/h2-6,8-10,13,15,17H,1,7,11-12H2;(H,3,4)(H,5,6)
• InChIKey: VGUBHPMWHYCHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine; oxalic acid
• IUPAC Traditional name: [1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine; oxalic acid

Database IDs

• PubChem SID: 164247335
• PubChem CID: 52993718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.71485645
• LogD (pH = 7.4): 2.2727525
• Log P: 3.6846538
• Molar Refractivity: 74.6524 cm^3
• Polarizability: 29.082506 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds