[(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amine; oxalic acid

• ChemBase ID: 199397
• Molecular Formular: C25H29NO8
• Molecular Mass: 471.49966
• Monoisotopic Mass: 471.18931689
• SMILES: c1(C(c2c(OC)cccc2)CCNCc2cc(c(cc2)OC)OC)occc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CNCCC(c2ccccc2OC)c2ccco2)ccc1OC
• InChI: InChI=1S/C23H27NO4.C2H2O4/c1-25-20-8-5-4-7-18(20)19(21-9-6-14-28-21)12-13-24-16-17-10-11-22(26-2)23(15-17)27-3;3-1(4)2(5)6/h4-11,14-15,19,24H,12-13,16H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: JPRGMJHRHHSPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amine; oxalic acid
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-3-(2-methoxyphenyl)propyl]amine; oxalic acid

Database IDs

• PubChem SID: 164255307
• PubChem CID: 44667993

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7359797
• LogD (pH = 7.4): 1.7708348
• Log P: 3.9193997
• Molar Refractivity: 109.7757 cm^3
• Polarizability: 42.74561 Å^3
• Polar Surface Area: 52.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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