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

• ChemBase ID: 14075
• Molecular Formular: C19H23NO7
• Molecular Mass: 377.38842
• Monoisotopic Mass: 377.14745208
• SMILES: c1(ccc(cc1OC)OC)CNCc1cccc(c1)OC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(c(c1)OC)CNCc1cccc(c1)OC
• InChI: InChI=1S/C17H21NO3.C2H2O4/c1-19-15-6-4-5-13(9-15)11-18-12-14-7-8-16(20-2)10-17(14)21-3;3-1(4)2(5)6/h4-10,18H,11-12H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: YBYHIQRSMOYGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dimethoxyphenyl)methyl][(3-methoxyphenyl)methyl]amine; oxalic acid
• IUPAC Traditional name: [(2,4-dimethoxyphenyl)methyl][(3-methoxyphenyl)methyl]amine; oxalic acid
• Synonyms: (2,4-Dimethoxy-benzyl)-(3-methoxy-benzyl)-amine oxalate

Database IDs

• MDL Number: MFCD02622360
• PubChem SID: 160977382
• PubChem CID: 17367473

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.113488905
• LogD (pH = 7.4): 1.8300741
• Log P: 2.7830539
• Molar Refractivity: 83.3082 cm^3
• Polarizability: 32.681942 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