(furan-2-ylmethyl)[1-(4-methoxyphenyl)-3-methylbut-3-en-1-yl]amine; oxalic acid

• ChemBase ID: 121420
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: C(=O)(C(=O)O)O.c1(occc1)CNC(c1ccc(cc1)OC)CC(=C)C
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)C(CC(=C)C)NCc1ccco1
• InChI: InChI=1S/C17H21NO2.C2H2O4/c1-13(2)11-17(18-12-16-5-4-10-20-16)14-6-8-15(19-3)9-7-14;3-1(4)2(5)6/h4-10,17-18H,1,11-12H2,2-3H3;(H,3,4)(H,5,6)
• InChIKey: RADQMQBZRBSZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[1-(4-methoxyphenyl)-3-methylbut-3-en-1-yl]amine; oxalic acid
• IUPAC Traditional name: (furan-2-ylmethyl)[1-(4-methoxyphenyl)-3-methylbut-3-en-1-yl]amine; oxalic acid
• Synonyms: N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-3-methylbut-3-en-1-amine oxalate

Database IDs

• PubChem SID: 162215773
• PubChem CID: 2942151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0398828
• LogD (pH = 7.4): 2.7732532
• Log P: 3.4816825
• Molar Refractivity: 80.6426 cm^3
• Polarizability: 31.647518 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2