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Cyclopropylmethyl-[4-(2,4-dichloro-phenoxy)-cyclohexyl]-amine 1HCl salt |
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ID: B204096 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(c(cc(cc1)Cl)Cl)OC1CCC(NCC2CC2)CC1 FORMULA: C16H21Cl2NO
MASS: 314.2500
EXACT MASS: 313.1000197
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 O 5 C 6
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C 1 0.0000
C 2 0.5975 0.0000
C 3 1.0375 0.6010 0.0000
C 4 3.1125 3.6419 4.1500 0.0000
O 5 0.6010 1.0375 1.5869 2.6095 0.0000
C 6 2.8596 3.3362 3.8845 0.6010 2.3019 0.0000
C 7 3.4514 3.9352 4.4799 0.6010 2.8998 0.6000
N 8 2.7435 3.3320 3.7391 1.0362 2.3935 1.4337
C 9 0.6000 1.0378 1.1985 3.1690 1.0398 3.0260
C 10 1.1985 1.0398 0.6000 4.1926 1.7995 4.0087
C 11 3.1698 3.7391 4.1931 0.5958 2.7435 1.1562
Cl 12 1.0341 0.5958 1.0362 3.7391 1.1964 3.3507
C 13 1.0375 1.5829 2.0750 2.0750 0.5975 1.8486
C 14 2.1600 2.7435 3.1698 1.1964 1.7960 1.3382
C 15 1.0378 1.2000 1.0398 3.7381 1.5863 3.6181
Cl 16 1.7960 1.5863 1.0378 4.7519 2.3970 4.5907
C 17 1.1985 1.7960 2.1600 2.1588 1.0378 2.0970
C 18 1.5869 2.0750 2.6131 1.5837 1.0375 1.2728
C 19 1.7995 2.3970 2.7474 1.7939 1.5863 1.8920
C 20 2.0750 2.6090 3.1125 1.0375 1.5829 0.9004
C 7 N 8 C 9 C 10 C 11 Cl 12
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C 7 0.0000
N 8 1.6372 0.0000
C 9 3.5905 2.6090 0.0000
C 10 4.5880 3.6416 1.0375 0.0000
C 11 1.1562 0.6010 3.1125 4.1500 0.0000
Cl 12 3.9475 3.5899 1.5825 1.5839 3.9254 0.0000
C 13 2.4305 1.7960 1.1985 2.1600 2.1600 1.7939
C 14 1.7423 0.5975 2.0750 3.1125 1.0375 2.9924
C 15 4.1768 3.1084 0.5975 0.6010 3.6416 1.7958
Cl 16 5.1648 4.1459 1.5829 0.5975 4.6763 2.0740
C 17 2.6244 1.5829 1.0375 2.0750 2.0750 2.1571
C 18 1.8668 1.5836 1.7995 2.7474 1.7960 2.1588
C 19 2.3334 1.0334 1.5869 2.6131 1.5829 2.7442
C 20 1.4338 1.0378 2.1600 3.1698 1.1985 2.7421
C 13 C 14 C 15 Cl 16 C 17 C 18
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C 13 0.0000
C 14 1.1985 0.0000
C 15 1.7960 2.6090 0.0000
Cl 16 2.7435 3.6416 1.0375 0.0000
C 17 0.6000 1.0375 1.5829 2.6090 0.0000
C 18 0.6010 1.0378 2.3970 3.3358 1.0398 0.0000
C 19 1.0398 0.5975 2.0750 3.1125 0.6010 1.2000
C 20 1.0375 0.6000 2.7435 3.7391 1.1985 0.5975
C 19 C 20
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C 19 0.0000
C 20 1.0378 0.0000
ATOMIC CHARGES
C 1 0.1488560116
C 2 0.0923520149
C 3 0.0258469238
C 4 0.0174207573
O 5 -0.4783203844
C 6 0.0014773651
C 7 0.0014773651
N 8 -0.2194617873
C 9 0.0386369449
C 10 0.0587120723
C 11 0.0885974927
Cl 12 -0.0790541690
C 13 0.1660298218
C 14 0.0730170264
C 15 0.0145612383
Cl 16 -0.0822144118
C 17 0.0449514134
C 18 0.0449514134
C 19 0.0210814456
C 20 0.0210814456
BOND ANGLES
6 7 4 C3 C3 C3 60.056
7 4 11 C3 C3 C3 150.056
15 10 3 Car Car Car 119.944
10 3 2 Car Car Car 119.944
14 19 17 C3 C3 C3 119.917
19 17 13 C3 C3 C3 119.944
3 10 15 Car Car Car 119.944
10 15 9 Car Car Car 119.917
17 19 14 C3 C3 C3 119.917
19 14 20 C3 C3 C3 120.140
4 7 6 C3 C3 C3 60.056
7 6 4 C3 C3 C3 60.056
TORSION ANGLES
3 2 1 5 179.974
3 2 1 9 0.026
12 2 1 5 0.026
12 2 1 9 179.974
10 3 2 1 0.026
10 3 2 12 179.974
6 4 11 8 0.026
7 4 11 8 179.974
13 5 1 2 179.974
13 5 1 9 0.026
7 6 4 11 179.974
7 6 4 7 0.026
6 7 4 11 179.974
6 7 4 6 0.026
11 8 14 20 0.026
11 8 14 19 179.974
15 9 1 2 0.026
15 9 1 5 179.974
16 10 3 2 179.974
15 10 3 2 0.026
4 11 8 14 0.026
17 13 5 1 0.026
18 13 5 1 179.974
8 14 20 18 179.974
19 14 20 18 0.026
10 15 9 1 0.026
19 17 13 5 179.974
19 17 13 18 0.026
20 18 13 5 179.974
20 18 13 17 0.026
14 19 17 13 0.026
14 20 18 13 0.026
3 10 15 9 0.026
16 10 15 9 179.974
17 19 14 8 179.974
17 19 14 20 0.026
4 7 6 4 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 13 is chiral: counterclockwise
C 14 is chiral: counterclockwise
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