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4-Piperidinoaniline |
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ID: API-45575 CAS:2359-60-6 Supplier:APIchem SMILES:N1(CCCCC1)c1ccc(N)cc1 ChemMol.com FORMULA: C11H16N2
MASS: 176.2581
EXACT MASS: 176.1313485
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 4.0000 0.0000
C 3 2.0000 6.0000 0.0000
C 4 1.7320 5.5678 1.0000 0.0000
C 5 1.7320 5.5678 1.0000 1.7320 0.0000
C 6 1.0000 4.5826 1.7320 1.0000 2.0000 0.0000
C 7 1.0000 4.5826 1.7320 2.0000 1.0000 1.7320
C 8 1.0000 3.0000 3.0000 2.6457 2.6457 1.7320
C 9 1.7320 2.6457 3.6055 3.4641 3.0000 2.6457
C 10 1.7320 2.6457 3.6055 3.0000 3.4641 2.0000
C 11 2.6457 1.7320 4.5826 4.3589 4.0000 3.4641
C 12 2.6457 1.7320 4.5826 4.0000 4.3589 3.0000
C 13 3.0000 1.0000 5.0000 4.5826 4.5826 3.6055
H 14 2.5069 6.4873 0.6201 1.0812 1.5968 2.0296
H 15 2.5069 6.4873 0.6200 1.5967 1.0813 2.3451
H 16 2.0295 5.5908 1.5968 0.6200 2.3451 1.0812
H 17 2.3451 6.1774 1.0813 0.6200 2.0295 1.5967
H 18 2.3451 6.1774 1.0812 2.0294 0.6200 2.5067
H 19 2.0295 5.5908 1.5968 2.3451 0.6200 2.5068
H 20 1.0813 4.0630 2.3451 1.5967 2.5068 0.6200
H 21 1.5968 4.8385 2.0295 1.0812 2.5068 0.6200
H 22 1.5968 4.8385 2.0295 2.5068 1.0812 2.3451
H 23 1.0812 4.0630 2.3451 2.5067 1.5967 2.0294
H 24 1.8396 3.1407 3.4849 3.5191 2.7431 2.8291
H 25 1.8397 3.1408 3.4849 2.7431 3.5192 1.7733
H 26 3.1407 1.8396 5.0104 4.8707 4.3433 4.0130
H 27 3.1408 1.8397 5.0104 4.3433 4.8708 3.3533
H 28 4.3433 0.6200 6.3328 5.9770 5.8193 5.0104
H 29 4.3433 0.6201 6.3328 5.8193 5.9770 4.8212
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.0000 1.0000 0.0000
C 10 2.6457 1.0000 1.7320 0.0000
C 11 3.0000 1.7320 1.0000 2.0000 0.0000
C 12 3.4641 1.7320 2.0000 1.0000 1.7320 0.0000
C 13 3.6055 2.0000 1.7320 1.7320 1.0000 1.0000
H 14 2.3452 3.4978 4.1713 4.0024 5.1332 4.9969
H 15 2.0296 3.4978 4.0024 4.1713 4.9969 5.1332
H 16 2.5068 2.8113 3.7220 2.9561 4.5429 3.9399
H 17 2.5068 3.2657 4.0761 3.5889 4.9779 4.5875
H 18 1.5967 3.2657 3.5889 4.0760 4.5875 4.9779
H 19 1.0812 2.8113 2.9561 3.7220 3.9399 4.5429
H 20 2.0295 1.4156 2.4059 1.4332 3.1022 2.4267
H 21 2.3451 2.1829 3.1512 2.1944 3.8917 3.1671
H 22 0.6200 2.1829 2.1944 3.1512 3.1671 3.8917
H 23 0.6200 1.4155 1.4332 2.4059 2.4267 3.1021
H 24 1.7732 1.4157 0.6200 2.2900 1.4158 2.6199
H 25 2.8292 1.4158 2.2901 0.6201 2.6200 1.4158
H 26 3.3533 2.2900 1.4158 2.6199 0.6200 2.2900
H 27 4.0130 2.2901 2.6200 1.4158 2.2901 0.6201
H 28 4.8212 3.3533 2.8292 3.1407 1.8397 2.2900
H 29 5.0104 3.3533 3.1408 2.8292 2.2901 1.8397
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 5.4895 0.0000
H 15 5.4895 0.7971 0.0000
H 16 4.6339 1.5278 2.1652 0.0000
H 17 5.1957 0.7847 1.5278 0.7971 0.0000
H 18 5.1957 1.5278 0.7847 2.6462 2.1561 0.0000
H 19 4.6339 2.1653 1.5279 2.9532 2.6463 0.7971
H 20 3.1102 2.6463 2.9532 1.5278 2.1652 3.0556
H 21 3.8982 2.1561 2.6463 0.7846 1.5278 2.9498
H 22 3.8982 2.6464 2.1562 3.0556 2.9499 1.5278
H 23 3.1102 2.9532 2.6463 2.9498 3.0556 2.1652
H 24 2.2900 4.0838 3.8001 3.8678 4.1067 3.2887
H 25 2.2901 3.8001 4.0838 2.5833 3.2887 4.1067
H 26 1.4157 5.5836 5.3796 5.0942 5.4857 4.9034
H 27 1.4158 5.3796 5.5836 4.2029 4.9034 5.4857
H 28 1.4158 6.8492 6.7864 6.0473 6.5934 6.4155
H 29 1.4158 6.7864 6.8492 5.7792 6.4155 6.5934
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.9499 0.0000
H 21 3.0556 0.7971 0.0000
H 22 0.7846 2.6463 2.9532 0.0000
H 23 1.5278 2.1561 2.6462 0.7971 0.0000
H 24 2.5834 2.7169 3.3946 1.7992 1.1541 0.0000
H 25 3.8679 1.1541 1.7992 3.3947 2.7169 2.8059
H 26 4.2029 3.6870 4.4690 3.4185 2.7467 1.6200
H 27 5.0943 2.7467 3.4185 4.4691 3.6870 3.2400
H 28 5.7792 4.5254 5.3139 5.0067 4.2619 3.2380
H 29 6.0474 4.2619 5.0067 5.3140 4.5254 3.6739
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 3.2400 0.0000
H 27 1.6200 2.8059 0.0000
H 28 3.6739 1.7320 2.4522 0.0000
H 29 3.2380 2.4522 1.7320 1.0739 0.0000
ATOMIC CHARGES
N 1 -0.3298855104
N 2 -0.3579576409
C 3 -0.0502185086
C 4 -0.0371821375
C 5 -0.0371821375
C 6 0.0121837131
C 7 0.0121837131
C 8 0.0297891238
C 9 -0.0389261869
C 10 -0.0389261869
C 11 -0.0393034293
C 12 -0.0393034293
C 13 0.0246520519
H 14 0.0266254336
H 15 0.0266254336
H 16 0.0280347489
H 17 0.0280347489
H 18 0.0280347489
H 19 0.0280347489
H 20 0.0463586176
H 21 0.0463586176
H 22 0.0463586176
H 23 0.0463586176
H 24 0.0636576506
H 25 0.0636576506
H 26 0.0636457495
H 27 0.0636457495
H 28 0.1423227161
H 29 0.1423227161
BOND ANGLES
7 1 6 C3 Npl C3 119.999
1 6 20 Npl C3 HC 80.004
1 6 21 Npl C3 HC 160.002
8 1 6 Car Npl C3 120.001
1 6 20 Npl C3 HC 80.004
1 6 21 Npl C3 HC 160.002
6 1 7 C3 Npl C3 119.999
1 7 22 Npl C3 HC 160.002
1 7 23 Npl C3 HC 79.995
8 1 7 Car Npl C3 120.001
1 7 22 Npl C3 HC 160.002
1 7 23 Npl C3 HC 79.995
6 1 8 C3 Npl Car 120.001
1 8 9 Npl Car Car 120.001
1 8 10 Npl Car Car 120.001
7 1 8 C3 Npl Car 120.001
1 8 9 Npl Car Car 120.001
1 8 10 Npl Car Car 120.001
28 2 13 HC Npl Car 120.002
29 2 13 HC Npl Car 119.997
13 2 28 Car Npl HC 120.002
29 2 28 HC Npl HC 120.001
13 2 29 Car Npl HC 119.997
28 2 29 HC Npl HC 120.001
5 3 4 C3 C3 C3 119.999
3 4 6 C3 C3 C3 120.001
3 4 16 C3 C3 HC 160.002
3 4 17 C3 C3 HC 80.004
14 3 4 HC C3 C3 79.999
3 4 6 C3 C3 C3 120.001
3 4 16 C3 C3 HC 160.002
3 4 17 C3 C3 HC 80.004
15 3 4 HC C3 C3 159.996
3 4 6 C3 C3 C3 120.001
3 4 16 C3 C3 HC 160.002
3 4 17 C3 C3 HC 80.004
4 3 5 C3 C3 C3 119.999
3 5 7 C3 C3 C3 120.001
3 5 18 C3 C3 HC 79.995
3 5 19 C3 C3 HC 160.002
14 3 5 HC C3 C3 160.003
3 5 7 C3 C3 C3 120.001
3 5 18 C3 C3 HC 79.995
3 5 19 C3 C3 HC 160.002
15 3 5 HC C3 C3 80.006
3 5 7 C3 C3 C3 120.001
3 5 18 C3 C3 HC 79.995
3 5 19 C3 C3 HC 160.002
4 3 14 C3 C3 HC 79.999
5 3 14 C3 C3 HC 160.003
15 3 14 HC C3 HC 79.997
4 3 15 C3 C3 HC 159.996
5 3 15 C3 C3 HC 80.006
14 3 15 HC C3 HC 79.997
16 4 6 HC C3 C3 79.997
4 6 20 C3 C3 HC 159.996
4 6 21 C3 C3 HC 79.997
17 4 6 HC C3 C3 159.996
4 6 20 C3 C3 HC 159.996
4 6 21 C3 C3 HC 79.997
6 4 16 C3 C3 HC 79.997
17 4 16 HC C3 HC 79.999
6 4 17 C3 C3 HC 159.996
16 4 17 HC C3 HC 79.999
18 5 7 HC C3 C3 160.004
5 7 22 C3 C3 HC 79.997
5 7 23 C3 C3 HC 160.004
19 5 7 HC C3 C3 79.997
5 7 22 C3 C3 HC 79.997
5 7 23 C3 C3 HC 160.004
7 5 18 C3 C3 HC 160.004
19 5 18 HC C3 HC 80.007
7 5 19 C3 C3 HC 79.997
18 5 19 HC C3 HC 80.007
21 6 20 HC C3 HC 79.999
20 6 21 HC C3 HC 79.999
23 7 22 HC C3 HC 80.007
22 7 23 HC C3 HC 80.007
10 8 9 Car Car Car 119.999
8 9 11 Car Car Car 120.001
8 9 24 Car Car HC 119.998
9 8 10 Car Car Car 119.999
8 10 12 Car Car Car 120.001
8 10 25 Car Car HC 120.002
24 9 11 HC Car Car 120.002
9 11 13 Car Car Car 120.001
9 11 26 Car Car HC 120.002
11 9 24 Car Car HC 120.002
25 10 12 HC Car Car 119.997
10 12 13 Car Car Car 120.001
10 12 27 Car Car HC 119.997
12 10 25 Car Car HC 119.997
26 11 13 HC Car Car 119.998
13 11 26 Car Car HC 119.998
27 12 13 HC Car Car 120.002
13 12 27 Car Car HC 120.002
TORSION ANGLES
7 1 6 4 0.026
7 1 6 20 179.974
7 1 6 21 179.974
8 1 6 4 179.974
8 1 6 20 0.026
8 1 6 21 0.026
6 1 7 5 0.026
6 1 7 22 179.974
6 1 7 23 179.974
8 1 7 5 179.974
8 1 7 22 0.026
8 1 7 23 0.026
6 1 8 9 179.974
6 1 8 10 0.026
7 1 8 9 0.026
7 1 8 10 179.974
28 2 13 11 0.026
28 2 13 12 179.974
29 2 13 11 179.974
29 2 13 12 0.026
5 3 4 6 0.026
5 3 4 16 179.974
5 3 4 17 179.974
14 3 4 6 179.974
14 3 4 16 0.026
14 3 4 17 0.026
15 3 4 6 179.974
15 3 4 16 0.026
15 3 4 17 0.026
4 3 5 7 0.026
4 3 5 18 179.974
4 3 5 19 179.974
14 3 5 7 179.974
14 3 5 18 0.026
14 3 5 19 0.026
15 3 5 7 179.974
15 3 5 18 0.026
15 3 5 19 0.026
3 4 6 1 0.026
3 4 6 20 179.974
3 4 6 21 179.974
16 4 6 1 179.974
16 4 6 20 0.026
16 4 6 21 0.026
17 4 6 1 179.974
17 4 6 20 0.026
17 4 6 21 0.026
3 5 7 1 0.026
3 5 7 22 179.974
3 5 7 23 179.974
18 5 7 1 179.974
18 5 7 22 0.026
18 5 7 23 0.026
19 5 7 1 179.974
19 5 7 22 0.026
19 5 7 23 0.026
1 8 9 11 179.974
1 8 9 24 0.026
10 8 9 11 0.026
10 8 9 24 179.974
1 8 10 12 179.974
1 8 10 25 0.026
9 8 10 12 0.026
9 8 10 25 179.974
8 9 11 13 0.026
8 9 11 26 179.974
24 9 11 13 179.974
24 9 11 26 0.026
8 10 12 13 0.026
8 10 12 27 179.974
25 10 12 13 179.974
25 10 12 27 0.026
9 11 13 2 179.974
9 11 13 12 0.026
26 11 13 2 0.026
26 11 13 12 179.974
10 12 13 2 179.974
10 12 13 11 0.026
27 12 13 2 0.026
27 12 13 11 179.974
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