2-{[(3,4-dimethoxyphenyl)methyl]amino}-1-(2-ethyl-2-methyloxan-4-yl)ethan-1-ol; oxalic acid

• ChemBase ID: 183049
• Molecular Formular: C21H33NO8
• Molecular Mass: 427.48862
• Monoisotopic Mass: 427.22061702
• SMILES: C(=O)(C(=O)O)O.c1(c(ccc(c1)CNCC(C1CC(OCC1)(CC)C)O)OC)OC
• Canonical SMILES: OC(=O)C(=O)O.CCC1(C)OCCC(C1)C(CNCc1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C19H31NO4.C2H2O4/c1-5-19(2)11-15(8-9-24-19)16(21)13-20-12-14-6-7-17(22-3)18(10-14)23-4;3-1(4)2(5)6/h6-7,10,15-16,20-21H,5,8-9,11-13H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: VJCGZFIPPMTHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dimethoxyphenyl)methyl]amino}-1-(2-ethyl-2-methyloxan-4-yl)ethan-1-ol; oxalic acid
• IUPAC Traditional name: 2-{[(3,4-dimethoxyphenyl)methyl]amino}-1-(2-ethyl-2-methyloxan-4-yl)ethanol; oxalic acid

Database IDs

• PubChem SID: 164238959
• PubChem CID: 2862977

CALCULATED PROPERTIES

• Acid pKa: 14.57934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87545854
• LogD (pH = 7.4): 0.46977374
• Log P: 2.2273781
• Molar Refractivity: 95.0694 cm^3
• Polarizability: 37.727028 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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