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

• ChemBase ID: 11101
• Molecular Formular: C15H23NO7
• Molecular Mass: 329.34562
• Monoisotopic Mass: 329.14745208
• SMILES: c1(cc(ccc1OC)OC)CNC(COC)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COCC(NCc1cc(OC)ccc1OC)C
• InChI: InChI=1S/C13H21NO3.C2H2O4/c1-10(9-15-2)14-8-11-7-12(16-3)5-6-13(11)17-4;3-1(4)2(5)6/h5-7,10,14H,8-9H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: XQBANSPKSOSDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02622694
• PubChem SID: 160974408
• PubChem CID: 17367684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1799757
• LogD (pH = 7.4): 0.50917494
• Log P: 1.5858517
• Molar Refractivity: 67.6947 cm^3
• Polarizability: 26.783152 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