N,N-Diethylaniline
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H15N
Molecular Weight: 149.233
InChI= 1/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
IUPAC Name:  N,N-Diethylaniline
CAS Number: 91-66-7
PubChem: 7061
NMRShiftDB: 10015944
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #13


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2234  .25
7.2179  .25
7.2126  .25
7.1799  .25
7.1957  .25
7.1899  .25
7.1829  .25
7.1777  .25

6.6764  .5
6.6563  .5
6.6394  .5
6.6373  .5
6.6214  .5
6.6192  .5

3.3262  1
3.3085  1
3.2909  1
3.2733  1

1.1445  1.5
1.1266  3
1.1091  1.5
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
145.562
129.037
115.196
111.668
44.0822
12.3575
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.988240 (    7061)    2: 0.987360 (  210912)    3: 0.987206 (  108358)
    4: 0.986933 (  136373)    5: 0.985614 (  167154)    6: 0.983648 (  138221)
    7: 0.982257 ( 6429431)    8: 0.981135 (   50193)    9: 0.980229 (  115806)
   10: 0.980018 (  121771)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.970445 (    7061)    2: 0.952382 ( 2758241)    3: 0.948575 (  118833)
    4: 0.934372 ( 3500272)    5: 0.932964 ( 1601139)    6: 0.930974 (  351227)
    7: 0.929923 (   21253)    8: 0.929659 ( 4227271)    9: 0.928271 ( 2307465)
   10: 0.923383 ( 4616900)
			

Comments:

The top FindIt structure is the correct one.


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