[(3,5-dimethoxyphenyl)methyl](1-methoxypropan-2-yl)amine; oxalic acid

• ChemBase ID: 14074
• Molecular Formular: C15H23NO7
• Molecular Mass: 329.34562
• Monoisotopic Mass: 329.14745208
• SMILES: c1(cc(cc(c1)OC)OC)CNC(COC)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COCC(NCc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C13H21NO3.C2H2O4/c1-10(9-15-2)14-8-11-5-12(16-3)7-13(6-11)17-4;3-1(4)2(5)6/h5-7,10,14H,8-9H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: VMQCJOHRFVROPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethoxyphenyl)methyl](1-methoxypropan-2-yl)amine; oxalic acid
• IUPAC Traditional name: [(3,5-dimethoxyphenyl)methyl](1-methoxypropan-2-yl)amine; oxalic acid
• Synonyms: (3,5-Dimethoxy-benzyl)-(2-methoxy-1-methyl-ethyl)-amine oxalate

Database IDs

• MDL Number: MFCD02622292
• PubChem SID: 160977381
• PubChem CID: 17367429

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4171607
• LogD (pH = 7.4): 0.102966316
• Log P: 1.5858517
• Molar Refractivity: 67.6947 cm^3
• Polarizability: 26.783886 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false