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N,N-dibenzyl-3-chloro-1-propanamine |
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ID: BBC/400 CAS:16045-94-6 Supplier:Aronis SMILES:N(Cc1ccccc1)(Cc1ccccc1)CCCCl FORMULA: C17H20ClN
MASS: 273.8004
EXACT MASS: 273.1284273
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 Cl 6
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N 1 0.0000
C 2 1.3231 0.0000
C 3 1.3333 2.2962 0.0000
C 4 2.2962 1.3333 3.5143 0.0000
C 5 2.3092 3.5148 1.3329 4.6054 0.0000
Cl 6 4.6167 5.8037 4.8054 6.0996 3.9986 0.0000
C 7 2.3042 3.5156 2.6621 3.9852 2.3071 2.3125
C 8 1.3267 2.3042 2.2983 2.6621 2.6542 3.5238
C 9 3.5238 4.6125 3.9924 4.8013 3.5175 1.3267
C 10 2.6542 2.3071 3.9875 1.3293 4.7952 5.3253
C 11 3.5004 2.2957 4.5919 1.3179 5.7843 7.3978
C 12 3.5275 4.6054 2.3092 5.7983 1.3333 4.8062
C 13 2.6549 3.9779 2.2958 4.7855 1.3220 2.6766
C 14 4.5961 3.5183 5.7890 2.2999 6.9052 7.9796
C 15 4.6120 5.7910 3.5188 6.9082 2.3029 4.6246
C 16 3.9800 5.3030 3.5081 6.0790 2.2916 2.3103
C 17 3.9792 3.5183 5.3125 2.2999 6.0896 6.0949
C 18 4.7922 4.0000 6.0954 2.6667 7.0391 7.4041
C 19 4.8002 6.0909 3.9914 7.0363 2.6585 3.5302
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.3231 0.0000
C 9 1.3303 2.3083 0.0000
C 10 3.5148 2.3092 3.9986 0.0000
C 11 5.3031 3.9801 6.0891 2.2917 0.0000
C 12 3.5261 3.9875 4.6074 6.0977 6.9011 0.0000
C 13 1.3333 2.2920 2.3046 4.6012 6.0728 2.3029
C 14 6.0854 4.7945 6.6530 2.6544 1.3333 8.0873
C 15 4.0000 4.7922 4.7982 7.0391 8.0755 1.3220
C 16 2.2956 3.5002 2.6459 5.7842 7.3774 2.6555
C 17 4.5982 3.5196 4.8005 1.3250 2.6513 7.4030
C 18 5.7910 4.6121 6.0991 2.3029 2.3143 8.3109
C 19 3.5261 4.6033 3.9875 6.9124 8.2925 2.3000
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 7.0245 0.0000
C 15 2.6667 9.2081 0.0000
C 16 1.3251 8.2864 2.3143 0.0000
C 17 5.7873 2.3000 8.3029 6.8938 0.0000
C 18 6.9041 1.3406 9.3119 8.0754 1.3263 0.0000
C 19 2.3113 9.3050 1.3366 1.3417 8.0873 9.2153
C 19
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C 19 0.0000
ATOMIC CHARGES
N 1 -0.2651546862
C 2 0.0993969394
C 3 0.0993969394
C 4 -0.0061338061
C 5 -0.0061338061
Cl 6 -0.1136643871
C 7 0.0348389394
C 8 0.0739781890
C 9 0.0962982924
C 10 -0.0029174404
C 11 -0.0029174404
C 12 -0.0029174404
C 13 -0.0029174404
C 14 -0.0002787533
C 15 -0.0002787533
C 16 -0.0002787533
C 17 -0.0002787533
C 18 -0.0000189196
C 19 -0.0000189196
BOND ANGLES
17 18 14 Car Car Car 119.176
18 14 11 Car Car Car 119.875
15 19 16 Car Car Car 119.563
19 16 13 Car Car Car 120.147
16 19 15 Car Car Car 119.563
19 15 12 Car Car Car 119.793
14 18 17 Car Car Car 119.176
18 17 10 Car Car Car 120.593
TORSION ANGLES
4 2 1 3 179.974
4 2 1 8 0.026
5 3 1 2 179.974
5 3 1 8 0.026
10 4 2 1 0.026
11 4 2 1 179.974
12 5 3 1 179.974
13 5 3 1 0.026
9 7 8 1 179.974
7 8 1 2 179.974
7 8 1 3 0.026
6 9 7 8 179.974
17 10 4 2 179.974
17 10 4 11 0.026
14 11 4 2 179.974
14 11 4 10 0.026
15 12 5 3 179.974
15 12 5 13 0.026
16 13 5 3 179.974
16 13 5 12 0.026
18 14 11 4 0.026
19 15 12 5 0.026
19 16 13 5 0.026
18 17 10 4 0.026
17 18 14 11 0.026
15 19 16 13 0.026
16 19 15 12 0.026
14 18 17 10 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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