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[4-(3-Chloro-phenoxy)-cyclohexyl]-cyclopropylmethyl-amine 1HCl salt |
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ID: B204095 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1(CC1)CNC1CCC(Oc2cc(Cl)ccc2)CC1 FORMULA: C16H22ClNO
MASS: 279.8050
EXACT MASS: 279.1389920
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.6011 0.0000
C 3 0.6011 0.6000 0.0000
C 4 3.6416 3.3365 3.9354 0.0000
C 5 3.1125 2.8603 3.4520 0.5975 0.0000
N 6 1.0362 1.4338 1.6373 3.3305 2.7421 0.0000
O 7 2.6090 2.3023 2.9001 1.0375 0.6010 2.3914
C 8 0.6000 1.1604 1.1604 3.7391 3.1698 0.5989
C 9 4.1500 3.8851 4.4804 0.6010 1.0375 3.7381
C 10 1.1985 1.3418 1.7451 2.7435 2.1600 0.5954
C 11 2.0750 1.8499 2.4315 1.5829 1.0375 1.7939
Cl 12 4.6763 4.3723 4.9716 1.0375 1.5829 4.3149
C 13 1.7960 1.8953 2.3360 2.3970 1.7995 1.0334
C 14 1.0375 0.9029 1.4354 2.6090 2.0750 1.0341
C 15 2.1600 2.0993 2.6262 1.7960 1.1985 1.5821
C 16 1.5829 1.2735 1.8673 2.0750 1.5869 1.5805
C 17 3.7391 3.6197 4.1782 1.2000 1.0378 3.1084
C 18 3.1698 3.0276 3.5919 1.0378 0.6000 2.6085
C 19 4.1931 4.0099 4.5890 1.0398 1.1985 3.6412
O 7 C 8 C 9 C 10 C 11 Cl 12
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O 7 0.0000
C 8 2.7435 0.0000
C 9 1.5869 4.1931 0.0000
C 10 1.7960 1.0375 3.1698 0.0000
C 11 0.5975 2.1600 2.0750 1.1985 0.0000
Cl 12 2.0750 4.7527 0.5975 3.7391 2.6090 0.0000
C 13 1.5863 1.5829 2.7474 0.5975 1.0398 3.3358
C 14 1.5829 1.1985 3.1125 0.6000 1.0375 3.6416
C 15 1.0378 2.0750 2.1600 1.0375 0.6000 2.7435
C 16 1.0375 1.7960 2.6131 1.0378 0.6010 3.1125
C 17 1.5863 3.6416 1.0398 2.6090 1.7960 1.5863
C 18 1.0398 3.1125 1.1985 2.0750 1.1985 1.7960
C 19 1.7995 4.1500 0.6000 3.1125 2.1600 1.0378
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.0378 0.0000
C 15 0.6010 1.1985 0.0000
C 16 1.2000 0.5975 1.0398 0.0000
C 17 2.0750 2.7435 1.5829 2.3970 0.0000
C 18 1.5869 2.1600 1.0375 1.7995 0.5975 0.0000
C 19 2.6131 3.1698 2.0750 2.7474 0.6010 1.0375
C 19
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C 19 0.0000
ATOMIC CHARGES
C 1 0.0174207573
C 2 0.0014773651
C 3 0.0014773651
C 4 0.0482741264
C 5 0.1392171376
N 6 -0.2194617873
O 7 -0.4791451979
C 8 0.0885974927
C 9 0.0606880444
C 10 0.0730170264
C 11 0.1659903112
Cl 12 -0.0821416355
C 13 0.0210814434
C 14 0.0210814434
C 15 0.0449508634
C 16 0.0449508634
C 17 0.0039777791
C 18 0.0369502432
C 19 0.0115963587
BOND ANGLES
2 3 1 C3 C3 C3 60.061
11 16 14 C3 C3 C3 119.917
16 14 10 C3 C3 C3 120.140
17 19 9 Car Car Car 119.944
19 9 4 Car Car Car 119.944
1 3 2 C3 C3 C3 60.061
3 2 1 C3 C3 C3 60.061
14 16 11 C3 C3 C3 119.917
16 11 15 C3 C3 C3 119.944
9 19 17 Car Car Car 119.944
19 17 18 Car Car Car 119.917
TORSION ANGLES
3 2 1 3 0.026
3 2 1 8 179.974
2 3 1 2 0.026
2 3 1 8 179.974
9 4 5 7 179.974
9 4 5 18 0.026
4 5 7 11 179.974
18 5 7 11 0.026
10 6 8 1 0.026
5 7 11 15 0.026
5 7 11 16 179.974
6 8 1 2 0.026
6 8 1 3 179.974
12 9 4 5 179.974
19 9 4 5 0.026
13 10 6 8 179.974
14 10 6 8 0.026
7 11 15 13 179.974
16 11 15 13 0.026
15 13 10 6 179.974
15 13 10 14 0.026
16 14 10 6 179.974
16 14 10 13 0.026
11 15 13 10 0.026
11 16 14 10 0.026
19 17 18 5 0.026
17 18 5 4 0.026
17 18 5 7 179.974
17 19 9 4 0.026
17 19 9 12 179.974
1 3 2 1 0.026
14 16 11 7 179.974
14 16 11 15 0.026
9 19 17 18 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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