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(E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride |
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ID: API-28848 CAS:105310-47-2 Supplier:APIchem SMILES:[Cl-].O=C(N(CC)CC)[C@]1([C@@H](C1)C[NH3+])c1ccccc1 ChemMol.com FORMULA: C15H23ClN2O
MASS: 282.8089
EXACT MASS: 282.1498910
INTERATOMIC DISTANCES
Cl 1 O 2 N 3 N 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 5.2143 0.0000
N 3 3.9094 2.3942 0.0000
N 4 5.6678 1.7320 3.8982 0.0000
C 5 3.9501 1.7320 2.7321 1.7320 0.0000
C 6 3.7087 1.5060 1.7321 2.3941 1.0000 0.0000
C 7 2.9661 2.3942 2.3942 2.7320 1.0000 1.0000
C 8 4.2076 1.4142 1.0001 2.9093 1.9318 1.0000
C 9 3.9226 2.6457 3.6327 2.0000 1.0000 1.9318
C 10 4.8961 1.0000 2.9093 1.0000 1.0000 1.4142
C 11 3.1650 3.4641 3.8982 3.0000 1.7321 2.3942
C 12 4.8516 3.0000 4.4641 1.7320 1.7320 2.7320
C 13 6.5948 2.0000 4.3813 1.0000 2.6457 3.1195
C 14 5.6486 2.6457 4.5747 1.0000 2.0000 2.9093
C 15 3.5778 4.3589 4.8916 3.6056 2.6458 3.3859
C 16 5.1304 4.0000 5.3535 2.6457 2.6457 3.6326
C 17 4.5774 4.5826 5.5372 3.4641 3.0000 3.8982
C 18 7.3922 3.0000 5.3785 1.7321 3.4641 4.0576
C 19 6.5618 3.4641 5.5372 1.7320 2.9999 3.8981
H 20 3.2460 2.0211 1.3659 3.0113 1.5038 0.6200
H 21 2.7953 2.8897 2.9878 2.9046 1.2648 1.5968
H 22 2.4612 2.7667 2.1649 3.3214 1.5967 1.2648
H 23 4.7344 1.4938 1.0813 3.1743 2.4655 1.5967
H 24 4.6594 0.7985 1.5967 2.3919 1.7619 1.0812
H 25 3.8455 3.0084 0.6200 4.5138 3.2837 2.2901
H 26 4.5206 2.3797 0.6201 4.0250 3.0891 2.1115
H 27 3.3017 2.5633 0.6200 3.8679 2.4809 1.5201
H 28 2.5667 3.5192 3.5562 3.3533 1.8397 2.2456
H 29 5.3377 2.7431 4.5069 1.2347 1.8396 2.8015
H 30 6.3046 1.4331 3.8273 1.0813 2.4059 2.7017
H 31 7.0790 2.1943 4.5791 1.5968 3.1512 3.4983
H 32 5.5098 3.1512 4.8909 1.5967 2.1943 3.1743
H 33 5.0324 2.4059 4.0993 1.0812 1.4331 2.3918
H 34 3.3312 4.8708 5.1761 4.2100 3.1408 3.7853
H 35 5.7445 4.3433 5.8701 2.8292 3.1407 4.1393
H 36 4.9298 5.1927 6.1399 4.0130 3.6200 4.5138
H 37 6.8202 3.1995 5.4176 1.5200 3.0633 3.8678
H 38 7.1398 4.0130 6.1399 2.2901 3.6200 4.5138
H 39 6.3536 3.8121 5.7217 2.1114 3.0633 4.0249
H 40 7.7621 3.0634 5.4559 2.1115 3.8121 4.2868
H 41 7.9096 3.6200 5.9972 2.2901 4.0130 4.6521
H 42 7.0575 3.0634 5.3721 1.5201 3.1995 3.9142
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.9318 0.0000
C 9 1.4142 2.9093 0.0000
C 10 1.9318 1.9318 1.7320 0.0000
C 11 1.5060 3.3859 1.0001 2.6458 0.0000
C 12 2.3942 3.6326 1.0000 2.0000 1.7321 0.0000
C 13 3.6326 3.3858 2.9999 1.7320 4.0000 2.6457
C 14 2.9093 3.6326 1.7320 1.7320 2.6458 1.0000
C 15 2.5036 4.3813 1.7321 3.4641 1.0000 2.0000
C 16 3.1196 4.5747 1.7320 3.0000 2.0000 1.0000
C 17 3.1623 4.8916 2.0000 3.6055 1.7321 1.7320
C 18 4.4641 4.3813 3.6055 2.6458 4.5826 3.0000
C 19 3.8982 4.5747 2.6457 2.6457 3.4641 1.7320
H 20 1.0313 1.0312 2.3053 2.0342 2.5372 3.2006
H 21 0.6200 2.5501 1.1742 2.2647 0.9216 2.1648
H 22 0.6200 1.9768 1.9934 2.4655 1.8559 2.9877
H 23 2.5500 0.6200 3.4606 2.2647 3.9907 4.1138
H 24 2.0797 0.6199 2.7606 1.4678 3.4016 3.3448
H 25 2.8242 1.6200 4.1394 3.5217 4.3028 5.0106
H 26 2.9035 1.1767 4.0434 3.0772 4.4071 4.8043
H 27 1.9501 1.1767 3.2883 2.8686 3.4262 4.1887
H 28 1.2564 3.1866 1.4158 2.8292 0.6200 2.2901
H 29 2.6814 3.6000 1.4157 1.7732 2.2901 0.6200
H 30 3.3448 2.8427 2.9561 1.4156 3.9400 2.8114
H 31 4.1138 3.6083 3.5889 2.1829 4.5876 3.2657
H 32 2.9757 3.9967 1.6278 2.1829 2.3875 0.6592
H 33 2.3014 3.1996 1.1266 1.4155 2.0783 0.6592
H 34 2.8388 4.7624 2.2901 4.0130 1.4158 2.6200
H 35 3.6973 5.0484 2.2900 3.3533 2.6200 1.4158
H 36 3.7556 5.5087 2.6200 4.2100 2.2901 2.2901
H 37 4.0249 4.4293 2.9082 2.5121 3.8121 2.1114
H 38 4.5138 5.1697 3.2380 3.2380 4.0131 2.2901
H 39 3.8678 4.7964 2.5120 2.9083 3.1995 1.5200
H 40 4.8042 4.4760 4.0750 2.9083 5.0676 3.5505
H 41 5.0106 4.9994 4.0601 3.2380 5.0105 3.3533
H 42 4.1887 4.3734 3.1879 2.5121 4.1340 2.4825
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 4.5826 3.0000 0.0000
C 16 3.4641 1.7320 1.7321 0.0000
C 17 4.3589 2.6457 1.0001 1.0000 0.0000
C 18 1.0001 2.0000 5.0001 3.6056 4.5826 0.0000
C 19 2.0000 1.0000 3.6055 2.0000 2.9999 1.7321
H 20 3.7342 3.4815 3.5342 4.0370 4.1738 4.6770
H 21 3.8685 2.8663 1.9048 2.7323 2.6337 4.6124
H 22 4.1905 3.5292 2.8051 3.6538 3.5807 5.0512
H 23 3.4822 3.9967 4.9823 5.0814 5.4562 4.4804
H 24 2.7877 3.1997 4.3689 4.3249 4.7597 3.7866
H 25 4.9994 5.1697 5.2788 5.8701 5.9865 5.9972
H 26 4.3734 4.7966 5.4063 5.7347 5.9967 5.3721
H 27 4.4760 4.4293 4.4042 5.0203 5.1117 5.4559
H 28 4.3433 3.1408 1.4158 2.6200 2.2901 5.0105
H 29 2.0699 0.3800 2.6200 1.4158 2.2900 2.3801
H 30 0.6200 2.0296 4.6340 3.7221 4.5430 1.5968
H 31 0.6201 2.3452 5.1958 4.0762 4.9780 1.0813
H 32 2.3451 0.6200 2.5564 1.1266 2.0783 2.5068
H 33 2.0295 0.6200 2.5563 1.6279 2.3875 2.5069
H 34 5.1927 3.6200 0.6200 2.2901 1.4158 5.6200
H 35 3.5191 1.8397 2.2901 0.6200 1.4157 3.4849
H 36 4.8707 3.1407 1.4158 1.4158 0.6200 5.0104
H 37 1.4956 1.1766 4.0750 2.5557 3.5504 1.1121
H 38 2.3716 1.6200 4.0602 2.3716 3.3533 1.8397
H 39 2.5558 1.1766 3.1879 1.4955 2.4824 2.3521
H 40 1.1767 2.5558 5.5456 4.2047 5.1724 0.6200
H 41 1.6200 2.3716 5.3371 3.8242 4.8212 0.6200
H 42 1.1766 1.4956 4.4739 3.0148 4.0019 0.6200
C 19 H 20 H 21 H 22 H 23 H 24
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C 19 0.0000
H 20 4.4778 0.0000
H 21 3.8109 1.6371 0.0000
H 22 4.5176 0.9473 0.9498 0.0000
H 23 4.8909 1.6370 3.1671 2.5843 0.0000
H 24 4.0994 1.4136 2.6639 2.2930 0.7970 0.0000
H 25 6.1399 1.8351 3.3815 2.4847 1.6309 2.2127
H 26 5.7218 1.8770 3.5140 2.7420 0.8924 1.6343
H 27 5.4176 0.9886 2.5050 1.6198 1.5201 1.7880
H 28 4.0130 2.2373 0.6503 1.4135 3.8056 3.3142
H 29 1.2347 3.3424 2.5766 3.2983 4.0123 3.2192
H 30 2.5069 3.2988 3.6677 3.8583 2.8912 2.2311
H 31 2.5069 4.0958 4.3999 4.6423 3.6000 2.9905
H 32 1.0812 3.6968 2.8017 3.5842 4.4181 3.6262
H 33 1.5968 2.9345 2.2468 2.9208 3.6260 2.8369
H 34 4.2100 3.8485 2.2191 3.0273 5.3755 4.8126
H 35 1.7732 4.5801 3.3377 4.2480 5.5238 4.7477
H 36 3.3532 4.7747 3.2068 4.1459 6.0754 5.3795
H 37 0.6200 4.4737 4.0311 4.6418 4.6748 3.9029
H 38 0.6201 5.0962 4.4090 5.1327 5.4638 4.6777
H 39 0.6200 4.5668 3.6831 4.4765 5.1726 4.3756
H 40 2.3521 4.8975 5.0149 5.3665 4.4895 3.8619
H 41 1.8397 5.2721 5.1175 5.6079 5.0995 4.4062
H 42 1.1121 4.5313 4.2624 4.7955 4.5565 3.8121
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 0.8768 1.2400 0.0000
H 28 3.8982 4.1077 3.0314 0.0000
H 29 5.0867 4.7749 4.3122 2.8059 0.0000
H 30 4.4412 3.7837 3.9686 4.2030 2.3069 0.0000
H 31 5.1865 4.4879 4.7501 4.9034 2.6883 0.7971
H 32 5.4638 5.1727 4.6749 2.9492 0.4097 2.6463
H 33 4.6776 4.3756 3.9028 2.5419 0.4097 2.1562
H 34 5.5087 5.7235 4.6471 1.6200 3.2400 5.2253
H 35 6.4051 6.2197 5.5679 3.2400 1.6200 3.8679
H 36 6.5773 6.6079 5.7011 2.8059 2.8059 5.0943
H 37 6.0323 5.5372 5.3675 4.3170 1.5221 2.0635
H 38 6.7458 6.3070 6.0324 4.5802 1.8397 2.9379
H 39 6.3068 5.9654 5.5372 3.7869 1.2250 3.0132
H 40 6.0667 5.3786 5.6013 5.4575 2.9334 1.6344
H 41 6.6161 5.9915 6.0667 5.4752 2.7431 2.2128
H 42 5.9914 5.4368 5.3785 4.6037 1.8690 1.7880
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 2.9532 0.0000
H 33 2.6464 0.7971 0.0000
H 34 5.8037 3.1702 3.1702 0.0000
H 35 4.1068 1.2330 1.9383 2.8059 0.0000
H 36 5.4858 2.5419 2.9492 1.6200 1.6199 0.0000
H 37 1.9401 1.5200 1.7880 4.6900 2.3825 3.9390
H 38 2.7884 1.6309 2.2129 4.6469 2.0000 3.6200
H 39 3.0941 0.8923 1.6343 3.7711 1.1752 2.7823
H 40 0.8924 3.0941 3.0132 6.1647 4.1017 5.6146
H 41 1.6310 2.7883 2.9379 5.9543 3.6056 5.1927
H 42 1.5201 1.9400 2.0635 5.0926 2.8694 4.4107
H 37 H 38 H 39 H 40 H 41 H 42
------------------------------------------------------------------
H 37 0.0000
H 38 0.8768 0.0000
H 39 1.2399 0.8769 0.0000
H 40 1.7321 2.4324 2.9720 0.0000
H 41 1.2733 1.7320 2.4324 0.8768 0.0000
H 42 0.4922 1.2732 1.7321 1.2399 0.8768 0.0000
ATOMIC CHARGES
Cl 1 0.0000000000
O 2 -0.2746188443
N 3 0.2187480086
N 4 -0.3012649089
C 5 0.0800737872
C 6 0.0182933717
C 7 -0.0256062552
C 8 -0.0311882682
C 9 -0.0319879621
C 10 0.2265358608
C 11 -0.0575651632
C 12 -0.0575651632
C 13 0.0118448116
C 14 0.0118448116
C 15 -0.0614720157
C 16 -0.0614720157
C 17 -0.0617410051
C 18 -0.0492910237
C 19 -0.0492910237
H 20 0.0366171554
H 21 0.0283355281
H 22 0.0283355281
H 23 0.0816170845
H 24 0.0816170845
H 25 0.1994150861
H 26 0.1994150861
H 27 0.1994150861
H 28 0.0620583286
H 29 0.0620583286
H 30 0.0461690572
H 31 0.0461690572
H 32 0.0461690572
H 33 0.0461690572
H 34 0.0617667929
H 35 0.0617667929
H 36 0.0617583582
H 37 0.0244784214
H 38 0.0244784214
H 39 0.0244784214
H 40 0.0244784214
H 41 0.0244784214
H 42 0.0244784214
BOND ANGLES
25 3 8 HC N3+ C3 179.974
3 8 23 N3+ C3 HC 79.998
3 8 24 N3+ C3 HC 159.998
26 3 8 HC N3+ C3 90.001
3 8 23 N3+ C3 HC 79.998
3 8 24 N3+ C3 HC 159.998
27 3 8 HC N3+ C3 90.004
3 8 23 N3+ C3 HC 79.998
3 8 24 N3+ C3 HC 159.998
8 3 25 C3 N3+ HC 179.974
26 3 25 HC N3+ HC 89.995
27 3 25 HC N3+ HC 90.000
8 3 26 C3 N3+ HC 90.001
25 3 26 HC N3+ HC 89.995
27 3 26 HC N3+ HC 179.974
8 3 27 C3 N3+ HC 90.004
25 3 27 HC N3+ HC 90.000
26 3 27 HC N3+ HC 179.974
13 4 10 C3 Nam C2 119.999
14 4 10 C3 Nam C2 120.001
10 4 13 C2 Nam C3 119.999
4 13 18 Nam C3 C3 120.001
4 13 30 Nam C3 HC 80.006
4 13 31 Nam C3 HC 160.003
14 4 13 C3 Nam C3 120.001
4 13 18 Nam C3 C3 120.001
4 13 30 Nam C3 HC 80.006
4 13 31 Nam C3 HC 160.003
10 4 14 C2 Nam C3 120.001
4 14 19 Nam C3 C3 120.001
4 14 32 Nam C3 HC 160.004
4 14 33 Nam C3 HC 79.997
13 4 14 C3 Nam C3 120.001
4 14 19 Nam C3 C3 120.001
4 14 32 Nam C3 HC 160.004
4 14 33 Nam C3 HC 79.997
7 5 6 C3 C3 C3 59.999
5 6 7 C3 C3 C3 60.001
5 6 8 C3 C3 C3 149.999
5 6 20 C3 C3 HC 135.003
9 5 6 Car C3 C3 149.999
5 6 7 C3 C3 C3 60.001
5 6 8 C3 C3 C3 149.999
5 6 20 C3 C3 HC 135.003
10 5 6 C2 C3 C3 90.000
5 6 7 C3 C3 C3 60.001
5 6 8 C3 C3 C3 149.999
5 6 20 C3 C3 HC 135.003
6 5 7 C3 C3 C3 59.999
5 7 21 C3 C3 HC 100.003
5 7 22 C3 C3 HC 160.004
9 5 7 Car C3 C3 90.000
5 7 21 C3 C3 HC 100.003
5 7 22 C3 C3 HC 160.004
10 5 7 C2 C3 C3 149.999
5 7 21 C3 C3 HC 100.003
5 7 22 C3 C3 HC 160.004
6 5 9 C3 C3 Car 149.999
5 9 11 C3 Car Car 119.998
5 9 12 C3 Car Car 120.001
7 5 9 C3 C3 Car 90.000
5 9 11 C3 Car Car 119.998
5 9 12 C3 Car Car 120.001
10 5 9 C2 C3 Car 120.001
5 9 11 C3 Car Car 119.998
5 9 12 C3 Car Car 120.001
6 5 10 C3 C3 C2 90.000
7 5 10 C3 C3 C2 149.999
9 5 10 Car C3 C2 120.001
8 6 7 C3 C3 C3 149.999
6 7 21 C3 C3 HC 160.002
6 7 22 C3 C3 HC 100.005
20 6 7 HC C3 C3 75.002
6 7 21 C3 C3 HC 160.002
6 7 22 C3 C3 HC 100.005
7 6 8 C3 C3 C3 149.999
6 8 23 C3 C3 HC 160.004
6 8 24 C3 C3 HC 80.004
20 6 8 HC C3 C3 74.998
6 8 23 C3 C3 HC 160.004
6 8 24 C3 C3 HC 80.004
7 6 20 C3 C3 HC 75.002
8 6 20 C3 C3 HC 74.998
22 7 21 HC C3 HC 99.993
21 7 22 HC C3 HC 99.993
24 8 23 HC C3 HC 80.000
23 8 24 HC C3 HC 80.000
12 9 11 Car Car Car 120.001
9 11 15 Car Car Car 119.998
9 11 28 Car Car HC 120.000
11 9 12 Car Car Car 120.001
9 12 16 Car Car Car 120.001
9 12 29 Car Car HC 119.998
28 11 15 HC Car Car 120.002
11 15 17 Car Car Car 119.998
11 15 34 Car Car HC 120.002
15 11 28 Car Car HC 120.002
29 12 16 HC Car Car 120.002
12 16 17 Car Car Car 120.001
12 16 35 Car Car HC 120.002
16 12 29 Car Car HC 120.002
30 13 18 HC C3 C3 159.993
13 18 40 C3 C3 HC 90.004
13 18 41 C3 C3 HC 179.974
13 18 42 C3 C3 HC 89.996
31 13 18 HC C3 C3 79.996
13 18 40 C3 C3 HC 90.004
13 18 41 C3 C3 HC 179.974
13 18 42 C3 C3 HC 89.996
18 13 30 C3 C3 HC 159.993
31 13 30 HC C3 HC 79.997
18 13 31 C3 C3 HC 79.996
30 13 31 HC C3 HC 79.997
32 14 19 HC C3 C3 79.995
14 19 37 C3 C3 HC 90.001
14 19 38 C3 C3 HC 179.974
14 19 39 C3 C3 HC 89.999
33 14 19 HC C3 C3 160.002
14 19 37 C3 C3 HC 90.001
14 19 38 C3 C3 HC 179.974
14 19 39 C3 C3 HC 89.999
19 14 32 C3 C3 HC 79.995
33 14 32 HC C3 HC 80.007
19 14 33 C3 C3 HC 160.002
32 14 33 HC C3 HC 80.007
34 15 17 HC Car Car 120.000
15 17 36 Car Car HC 119.998
17 15 34 Car Car HC 120.000
35 16 17 HC Car Car 119.998
16 17 36 Car Car HC 120.001
17 16 35 Car Car HC 119.998
41 18 40 HC C3 HC 90.000
42 18 40 HC C3 HC 179.974
40 18 41 HC C3 HC 90.000
42 18 41 HC C3 HC 90.000
40 18 42 HC C3 HC 179.974
41 18 42 HC C3 HC 90.000
38 19 37 HC C3 HC 89.995
39 19 37 HC C3 HC 179.974
37 19 38 HC C3 HC 89.995
39 19 38 HC C3 HC 90.005
37 19 39 HC C3 HC 179.974
38 19 39 HC C3 HC 90.005
TORSION ANGLES
25 3 8 6 179.974
25 3 8 23 0.026
25 3 8 24 0.026
26 3 8 6 179.974
26 3 8 23 0.026
26 3 8 24 0.026
27 3 8 6 0.026
27 3 8 23 179.974
27 3 8 24 179.974
13 4 10 2 0.026
13 4 10 5 179.974
14 4 10 2 179.974
14 4 10 5 0.026
10 4 13 18 179.974
10 4 13 30 0.026
10 4 13 31 0.026
14 4 13 18 0.026
14 4 13 30 179.974
14 4 13 31 179.974
10 4 14 19 179.974
10 4 14 32 0.026
10 4 14 33 0.026
13 4 14 19 0.026
13 4 14 32 179.974
13 4 14 33 179.974
7 5 6 7 0.026
7 5 6 8 179.974
7 5 6 20 0.026
9 5 6 7 0.026
9 5 6 8 179.974
9 5 6 20 0.026
10 5 6 7 179.974
10 5 6 8 0.026
10 5 6 20 179.974
6 5 7 6 0.026
6 5 7 21 179.974
6 5 7 22 0.026
9 5 7 6 179.974
9 5 7 21 0.026
9 5 7 22 179.974
10 5 7 6 0.026
10 5 7 21 179.974
10 5 7 22 0.026
6 5 9 11 0.026
6 5 9 12 179.974
7 5 9 11 0.026
7 5 9 12 179.974
10 5 9 11 179.974
10 5 9 12 0.026
6 5 10 2 0.026
6 5 10 4 179.974
7 5 10 2 0.026
7 5 10 4 179.974
9 5 10 2 179.974
9 5 10 4 0.026
5 6 7 5 0.026
5 6 7 21 0.026
5 6 7 22 179.974
8 6 7 5 179.974
8 6 7 21 179.974
8 6 7 22 0.026
20 6 7 5 179.974
20 6 7 21 179.974
20 6 7 22 0.026
5 6 8 3 179.974
5 6 8 23 0.026
5 6 8 24 0.026
7 6 8 3 0.026
7 6 8 23 179.974
7 6 8 24 179.974
20 6 8 3 0.026
20 6 8 23 179.974
20 6 8 24 179.974
5 9 11 15 179.974
5 9 11 28 0.026
12 9 11 15 0.026
12 9 11 28 179.974
5 9 12 16 179.974
5 9 12 29 0.026
11 9 12 16 0.026
11 9 12 29 179.974
9 11 15 17 0.026
9 11 15 34 179.974
28 11 15 17 179.974
28 11 15 34 0.026
9 12 16 17 0.026
9 12 16 35 179.974
29 12 16 17 179.974
29 12 16 35 0.026
4 13 18 40 179.974
4 13 18 41 0.026
4 13 18 42 0.026
30 13 18 40 0.026
30 13 18 41 179.974
30 13 18 42 179.974
31 13 18 40 0.026
31 13 18 41 179.974
31 13 18 42 179.974
4 14 19 37 0.026
4 14 19 38 0.026
4 14 19 39 179.974
32 14 19 37 179.974
32 14 19 38 179.974
32 14 19 39 0.026
33 14 19 37 179.974
33 14 19 38 179.974
33 14 19 39 0.026
11 15 17 16 0.026
11 15 17 36 179.974
34 15 17 16 179.974
34 15 17 36 0.026
12 16 17 15 0.026
12 16 17 36 179.974
35 16 17 15 179.974
35 16 17 36 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: clockwise
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