[(2-methoxyphenyl)methyl](1-methoxypropan-2-yl)amine; oxalic acid

• ChemBase ID: 11094
• Molecular Formular: C14H21NO6
• Molecular Mass: 299.31964
• Monoisotopic Mass: 299.1368874
• SMILES: c1(CNC(COC)C)ccccc1OC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COCC(NCc1ccccc1OC)C
• InChI: InChI=1S/C12H19NO2.C2H2O4/c1-10(9-14-2)13-8-11-6-4-5-7-12(11)15-3;3-1(4)2(5)6/h4-7,10,13H,8-9H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: OKIJEHWYBUXPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02622268
• PubChem SID: 160974401
• PubChem CID: 17367415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1182544
• LogD (pH = 7.4): 0.52530897
• Log P: 1.7435229
• Molar Refractivity: 61.2315 cm^3
• Polarizability: 24.271797 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false