[(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine; oxalic acid

• ChemBase ID: 13000
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: c1c(c(cc(c1)CNCc1cnccc1)OC)OC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CNCc2cccnc2)ccc1OC
• InChI: InChI=1S/C15H18N2O2.C2H2O4/c1-18-14-6-5-12(8-15(14)19-2)9-17-11-13-4-3-7-16-10-13;3-1(4)2(5)6/h3-8,10,17H,9,11H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: ABWJIBOQHNIRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine; oxalic acid
• Synonyms: (3,4-Dimethoxy-benzyl)-pyridin-3-ylmethyl-amine oxalate

Database IDs

• MDL Number: MFCD06800589
• PubChem SID: 160976307
• PubChem CID: 17052995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0583636
• LogD (pH = 7.4): 0.62682563
• Log P: 1.7230529
• Molar Refractivity: 74.6881 cm^3
• Polarizability: 29.265804 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false