4-({[(4-methoxyphenyl)methyl]amino}methyl)-2,2-dimethyloxan-4-ol; oxalic acid

• ChemBase ID: 187011
• Molecular Formular: C18H27NO7
• Molecular Mass: 369.40948
• Monoisotopic Mass: 369.17875221
• SMILES: C(=O)(C(=O)O)O.C1(CC(CCO1)(O)CNCc1ccc(cc1)OC)(C)C
• Canonical SMILES: OC(=O)C(=O)O.COc1ccc(cc1)CNCC1(O)CCOC(C1)(C)C
• InChI: InChI=1S/C16H25NO3.C2H2O4/c1-15(2)11-16(18,8-9-20-15)12-17-10-13-4-6-14(19-3)7-5-13;3-1(4)2(5)6/h4-7,17-18H,8-12H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: FEHGLYGGNNJQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-methoxyphenyl)methyl]amino}methyl)-2,2-dimethyloxan-4-ol; oxalic acid
• IUPAC Traditional name: 4-({[(4-methoxyphenyl)methyl]amino}methyl)-2,2-dimethyloxan-4-ol; oxalic acid

Database IDs

• PubChem SID: 164242921
• PubChem CID: 52993495

CALCULATED PROPERTIES

• Acid pKa: 14.253657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9000813
• LogD (pH = 7.4): -0.7702389
• Log P: 1.2659279
• Molar Refractivity: 79.4836 cm^3
• Polarizability: 31.52413 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds