[(2,2-dimethyloxan-4-yl)methyl](furan-2-ylmethyl)amine; oxalic acid

• ChemBase ID: 190885
• Molecular Formular: C15H23NO6
• Molecular Mass: 313.34622
• Monoisotopic Mass: 313.15253746
• SMILES: C(=O)(C(=O)O)O.c1(occc1)CNCC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)CNCc1ccco1.OC(=O)C(=O)O
• InChI: InChI=1S/C13H21NO2.C2H2O4/c1-13(2)8-11(5-7-16-13)9-14-10-12-4-3-6-15-12;3-1(4)2(5)6/h3-4,6,11,14H,5,7-10H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: DVPLFNUXOYXOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2-dimethyloxan-4-yl)methyl](furan-2-ylmethyl)amine; oxalic acid
• IUPAC Traditional name: [(2,2-dimethyloxan-4-yl)methyl](furan-2-ylmethyl)amine; oxalic acid

Database IDs

• PubChem SID: 164246795
• PubChem CID: 2939002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2871166
• LogD (pH = 7.4): 0.23929861
• Log P: 1.7107798
• Molar Refractivity: 64.0474 cm^3
• Polarizability: 25.250902 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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