|
Dimethyl-N-propylamine |
|
|
|
ID: API-42824 CAS:926-63-6 Supplier:APIchem SMILES:N(CCC)(C)C ChemMol.com FORMULA: C5H13N
MASS: 87.1634
EXACT MASS: 87.1047994
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 1.0000 0.0000
C 3 1.7321 1.0001 0.0000
C 4 2.6458 1.7321 1.0000 0.0000
C 5 1.0000 1.7320 2.6458 3.4641 0.0000
C 6 1.0000 1.7320 2.0000 3.0000 1.7320 0.0000
H 7 1.5968 0.6201 1.0813 1.4156 2.1829 2.3452
H 8 1.0813 0.6200 1.5968 2.1829 1.4156 2.0296
H 9 1.4156 1.0812 0.6199 1.5967 2.4060 1.4333
H 10 2.1829 1.5968 0.6199 1.0812 3.1512 2.1944
H 11 2.9083 2.1115 1.1766 0.6200 3.8121 3.0634
H 12 3.2380 2.2901 1.6199 0.6200 4.0130 3.6200
H 13 2.5121 1.5201 1.1766 0.6200 3.1995 3.0634
H 14 1.1766 2.1114 2.5559 3.5505 1.5200 0.6200
H 15 1.6200 2.2901 2.3716 3.3533 2.2901 0.6200
H 16 1.1766 1.5200 1.4956 2.4825 2.1114 0.6200
H 17 1.1766 1.5200 2.5121 3.1995 0.6200 2.1114
H 18 1.6199 2.2900 3.2380 4.0130 0.6200 2.2900
H 19 1.1766 2.1114 2.9083 3.8121 0.6200 1.5200
H 7 H 8 H 9 H 10 H 11 H 12
------------------------------------------------------------------
H 7 0.0000
H 8 0.7971 0.0000
H 9 1.4515 1.6889 0.0000
H 10 1.6888 2.2064 0.7970 0.0000
H 11 1.9300 2.6421 1.6343 0.8924 0.0000
H 12 1.8777 2.6726 2.2127 1.6309 0.8768 0.0000
H 13 1.0254 1.8217 1.7879 1.5200 1.2399 0.8768
H 14 2.7299 2.2546 2.0229 2.8003 3.6572 4.1685
H 15 2.8867 2.6368 1.7578 2.4188 3.3111 3.9665
H 16 2.0775 1.9809 0.8860 1.5993 2.4825 3.0986
H 17 1.8217 1.0254 2.4199 3.0828 3.6267 3.6980
H 18 2.6726 1.8777 3.0231 3.7599 4.3934 4.5379
H 19 2.6421 1.9300 2.5475 3.3355 4.0841 4.3934
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 3.5505 0.0000
H 15 3.5064 0.8768 0.0000
H 16 2.6328 1.2400 0.8768 0.0000
H 17 2.8441 2.0379 2.7145 2.3520 0.0000
H 18 3.6980 1.9721 2.8059 2.7144 0.8768 0.0000
H 19 3.6267 1.1121 1.9721 2.0379 1.2399 0.8768
H 19
-----------
H 19 0.0000
ATOMIC CHARGES
N 1 -0.3083508880
C 2 -0.0019392887
C 3 -0.0430724377
C 4 -0.0641182133
C 5 -0.0130505310
C 6 -0.0130505310
H 7 0.0426199565
H 8 0.0426199565
H 9 0.0274906495
H 10 0.0274906495
H 11 0.0230168519
H 12 0.0230168519
H 13 0.0230168519
H 14 0.0390516870
H 15 0.0390516870
H 16 0.0390516870
H 17 0.0390516870
H 18 0.0390516870
H 19 0.0390516870
BOND ANGLES
5 1 2 C3 N3 C3 119.999
1 2 3 N3 C3 C3 120.001
1 2 7 N3 C3 HC 160.003
1 2 8 N3 C3 HC 80.006
6 1 2 C3 N3 C3 120.001
1 2 3 N3 C3 C3 120.001
1 2 7 N3 C3 HC 160.003
1 2 8 N3 C3 HC 80.006
2 1 5 C3 N3 C3 119.999
1 5 17 N3 C3 HC 89.999
1 5 18 N3 C3 HC 179.974
1 5 19 N3 C3 HC 90.001
6 1 5 C3 N3 C3 120.001
1 5 17 N3 C3 HC 89.999
1 5 18 N3 C3 HC 179.974
1 5 19 N3 C3 HC 90.001
2 1 6 C3 N3 C3 120.001
1 6 14 N3 C3 HC 90.000
1 6 15 N3 C3 HC 179.974
1 6 16 N3 C3 HC 90.000
5 1 6 C3 N3 C3 120.001
1 6 14 N3 C3 HC 90.000
1 6 15 N3 C3 HC 179.974
1 6 16 N3 C3 HC 90.000
7 2 3 HC C3 C3 79.996
2 3 4 C3 C3 C3 120.001
2 3 9 C3 C3 HC 79.997
2 3 10 C3 C3 HC 159.999
8 2 3 HC C3 C3 159.993
2 3 4 C3 C3 C3 120.001
2 3 9 C3 C3 HC 79.997
2 3 10 C3 C3 HC 159.999
3 2 7 C3 C3 HC 79.996
8 2 7 HC C3 HC 79.997
3 2 8 C3 C3 HC 159.993
7 2 8 HC C3 HC 79.997
9 3 4 HC C3 C3 160.002
3 4 11 C3 C3 HC 90.001
3 4 12 C3 C3 HC 179.974
3 4 13 C3 C3 HC 89.999
10 3 4 HC C3 C3 80.000
3 4 11 C3 C3 HC 90.001
3 4 12 C3 C3 HC 179.974
3 4 13 C3 C3 HC 89.999
4 3 9 C3 C3 HC 160.002
10 3 9 HC C3 HC 80.002
4 3 10 C3 C3 HC 80.000
9 3 10 HC C3 HC 80.002
12 4 11 HC C3 HC 90.000
13 4 11 HC C3 HC 179.974
11 4 12 HC C3 HC 90.000
13 4 12 HC C3 HC 90.000
11 4 13 HC C3 HC 179.974
12 4 13 HC C3 HC 90.000
18 5 17 HC C3 HC 90.000
19 5 17 HC C3 HC 179.974
17 5 18 HC C3 HC 90.000
19 5 18 HC C3 HC 90.000
17 5 19 HC C3 HC 179.974
18 5 19 HC C3 HC 90.000
15 6 14 HC C3 HC 90.000
16 6 14 HC C3 HC 179.974
14 6 15 HC C3 HC 90.000
16 6 15 HC C3 HC 90.000
14 6 16 HC C3 HC 179.974
15 6 16 HC C3 HC 90.000
TORSION ANGLES
5 1 2 3 179.974
5 1 2 7 0.026
5 1 2 8 0.026
6 1 2 3 0.026
6 1 2 7 179.974
6 1 2 8 179.974
2 1 5 17 0.026
2 1 5 18 0.026
2 1 5 19 179.974
6 1 5 17 179.974
6 1 5 18 179.974
6 1 5 19 0.026
2 1 6 14 179.974
2 1 6 15 180.000
2 1 6 16 0.026
5 1 6 14 0.026
5 1 6 15 180.000
5 1 6 16 179.974
1 2 3 4 179.974
1 2 3 9 0.026
1 2 3 10 0.026
7 2 3 4 0.026
7 2 3 9 179.974
7 2 3 10 179.974
8 2 3 4 0.026
8 2 3 9 179.974
8 2 3 10 179.974
2 3 4 11 179.974
2 3 4 12 0.026
2 3 4 13 0.026
9 3 4 11 0.026
9 3 4 12 179.974
9 3 4 13 179.974
10 3 4 11 0.026
10 3 4 12 179.974
10 3 4 13 179.974
|