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3-Aminopyrrolidine dihydrochloride |
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ID: API-28900 CAS:103831-11-4 Supplier:APIchem SMILES:Cl.Cl.N1CC(N)CC1 ChemMol.com FORMULA: C4H12Cl2N2
MASS: 159.0575
EXACT MASS: 158.0377538
INTERATOMIC DISTANCES
Cl 1 Cl 2 N 3 N 4 C 5 C 6
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Cl 1 0.0000
Cl 2 4.8967 0.0000
N 3 5.3981 5.4549 0.0000
N 4 3.6290 3.0955 2.5877 0.0000
C 5 4.3480 3.8789 1.6181 1.0000 0.0000
C 6 5.3211 4.0466 1.6181 1.7820 1.0000 0.0000
C 7 4.4063 4.8287 1.0000 1.7820 1.0000 1.6180
C 8 5.8855 5.0464 1.0000 2.5876 1.6180 1.0000
H 9 3.7888 3.9976 1.8211 0.9063 0.6200 1.6153
H 10 5.1631 3.4393 2.1990 1.5351 1.1202 0.6200
H 11 5.8928 4.1440 2.0014 2.2972 1.6116 0.6199
H 12 4.4267 5.3826 1.1202 2.2972 1.6116 2.1989
H 13 3.7879 4.6292 1.6116 1.5351 1.1202 2.0014
H 14 6.3427 5.0085 1.6116 2.8881 2.0014 1.1202
H 15 6.3760 5.6522 1.1202 3.1853 2.1989 1.6116
H 16 5.7277 6.0708 0.6200 3.1610 2.2160 2.2160
H 17 3.8780 2.5058 3.0317 0.6200 1.4158 1.9172
H 18 3.0220 3.2994 2.8491 0.6200 1.4158 2.3266
H 19 1.0000 4.1107 4.5530 2.6337 3.3907 4.3480
H 20 5.7496 1.0000 5.4247 3.3806 3.9644 3.8789
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.6180 0.0000
H 9 0.9064 2.1027 0.0000
H 10 2.0014 1.6116 1.7042 0.0000
H 11 2.1989 1.1202 2.2303 0.8297 0.0000
H 12 0.6200 2.0014 1.3910 2.6163 2.7508 0.0000
H 13 0.6200 2.1989 0.6569 2.2380 2.6162 0.8297
H 14 2.1989 0.6200 2.5596 1.6169 0.8704 2.6162
H 15 2.0014 0.6200 2.6295 2.2129 1.6169 2.2380
H 16 1.4537 1.4537 2.3428 2.8094 2.5413 1.3047
H 17 2.3267 2.8491 1.4982 1.4801 2.3076 2.8774
H 18 1.9172 3.0317 1.0286 2.1434 2.8774 2.3077
H 19 3.5531 4.9610 2.8585 4.1687 4.9095 3.6640
H 20 4.9603 4.8497 4.2280 3.2603 3.8250 5.5571
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.7508 0.0000
H 15 2.6162 0.8297 0.0000
H 16 2.0058 2.0058 1.3047 0.0000
H 17 2.1434 3.0317 3.4669 3.6317 0.0000
H 18 1.4801 3.4011 3.5992 3.3664 1.0739 0.0000
H 19 2.9479 5.3917 5.4778 4.9393 2.8812 2.0329
H 20 4.8838 4.6910 5.4203 6.0436 2.7607 3.7371
H 19 H 20
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H 19 0.0000
H 20 4.8967 0.0000
ATOMIC CHARGES
Cl 1 -0.1453996612
Cl 2 -0.1453996612
N 3 -0.3144565353
N 4 -0.3261101390
C 5 0.0185800973
C 6 -0.0239802060
C 7 0.0111558809
C 8 -0.0026029769
H 9 0.0471004493
H 10 0.0292837153
H 11 0.0292837153
H 12 0.0439177432
H 13 0.0439177432
H 14 0.0424483750
H 15 0.0424483750
H 16 0.1219911203
H 17 0.1185113212
H 18 0.1185113212
H 19 0.1453996612
H 20 0.1453996612
BOND ANGLES
8 3 7 C3 N3 C3 107.997
3 7 12 N3 C3 HC 84.000
3 7 13 N3 C3 HC 168.001
16 3 7 HC N3 C3 126.001
3 7 12 N3 C3 HC 84.000
3 7 13 N3 C3 HC 168.001
7 3 8 C3 N3 C3 107.997
3 8 14 N3 C3 HC 168.001
3 8 15 N3 C3 HC 84.000
16 3 8 HC N3 C3 126.001
3 8 14 N3 C3 HC 168.001
3 8 15 N3 C3 HC 84.000
7 3 16 C3 N3 HC 126.001
8 3 16 C3 N3 HC 126.001
17 4 5 HC N3 C3 119.997
4 5 6 N3 C3 C3 126.001
4 5 7 N3 C3 C3 126.000
4 5 9 N3 C3 HC 62.999
18 4 5 HC N3 C3 120.002
4 5 6 N3 C3 C3 126.001
4 5 7 N3 C3 C3 126.000
4 5 9 N3 C3 HC 62.999
5 4 17 C3 N3 HC 119.997
18 4 17 HC N3 HC 120.001
5 4 18 C3 N3 HC 120.002
17 4 18 HC N3 HC 120.001
7 5 6 C3 C3 C3 107.998
5 6 8 C3 C3 C3 107.998
5 6 10 C3 C3 HC 84.001
5 6 11 C3 C3 HC 167.999
9 5 6 HC C3 C3 171.000
5 6 8 C3 C3 C3 107.998
5 6 10 C3 C3 HC 84.001
5 6 11 C3 C3 HC 167.999
6 5 7 C3 C3 C3 107.998
5 7 12 C3 C3 HC 167.997
5 7 13 C3 C3 HC 83.996
9 5 7 HC C3 C3 63.001
5 7 12 C3 C3 HC 167.997
5 7 13 C3 C3 HC 83.996
6 5 9 C3 C3 HC 171.000
7 5 9 C3 C3 HC 63.001
10 6 8 HC C3 C3 168.001
6 8 14 C3 C3 HC 83.996
6 8 15 C3 C3 HC 167.997
11 6 8 HC C3 C3 84.002
6 8 14 C3 C3 HC 83.996
6 8 15 C3 C3 HC 167.997
8 6 10 C3 C3 HC 168.001
11 6 10 HC C3 HC 83.999
8 6 11 C3 C3 HC 84.002
10 6 11 HC C3 HC 83.999
13 7 12 HC C3 HC 84.000
12 7 13 HC C3 HC 84.000
15 8 14 HC C3 HC 84.000
14 8 15 HC C3 HC 84.000
TORSION ANGLES
8 3 7 5 0.026
8 3 7 12 179.974
8 3 7 13 179.974
16 3 7 5 179.974
16 3 7 12 0.026
16 3 7 13 0.026
7 3 8 6 0.026
7 3 8 14 179.974
7 3 8 15 179.974
16 3 8 6 179.974
16 3 8 14 0.026
16 3 8 15 0.026
17 4 5 6 0.026
17 4 5 7 179.974
17 4 5 9 179.974
18 4 5 6 179.974
18 4 5 7 0.026
18 4 5 9 0.026
4 5 6 8 179.974
4 5 6 10 0.026
4 5 6 11 0.026
7 5 6 8 0.026
7 5 6 10 179.974
7 5 6 11 179.974
9 5 6 8 0.026
9 5 6 10 179.974
9 5 6 11 179.974
4 5 7 3 179.974
4 5 7 12 0.026
4 5 7 13 0.026
6 5 7 3 0.026
6 5 7 12 179.974
6 5 7 13 179.974
9 5 7 3 179.974
9 5 7 12 0.026
9 5 7 13 0.026
5 6 8 3 0.026
5 6 8 14 179.974
5 6 8 15 179.974
10 6 8 3 179.974
10 6 8 14 0.026
10 6 8 15 0.026
11 6 8 3 179.974
11 6 8 14 0.026
11 6 8 15 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
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