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N-Butylbenzylamine |
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ID: API-45673 CAS:2403-22-7 Supplier:APIchem SMILES:N(CCCC)Cc1ccccc1 ChemMol.com FORMULA: C11H17N
MASS: 163.2594
EXACT MASS: 163.1360995
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.7321 0.0000
C 3 1.0000 1.0001 0.0000
C 4 2.6458 1.0000 1.7321 0.0000
C 5 1.0000 2.6458 1.7320 3.4641 0.0000
C 6 1.7320 3.4641 2.6457 4.3589 1.0000 0.0000
C 7 3.4641 1.7320 2.6458 1.0000 4.3589 5.1962
C 8 2.0000 3.6056 3.0000 4.5826 1.7320 1.0000
C 9 2.6457 4.3589 3.4641 5.1962 1.7320 1.0000
C 10 3.0000 4.5826 4.0000 5.5678 2.6457 1.7320
C 11 3.4641 5.1962 4.3589 6.0828 2.6457 1.7320
C 12 3.6055 5.2915 4.5826 6.2450 3.0000 2.0000
H 13 1.4156 0.6200 1.0813 1.5967 2.4059 3.1022
H 14 2.1830 0.6200 1.5969 1.0812 3.1513 3.8918
H 15 1.5967 1.0813 0.6200 1.4156 2.1829 3.1512
H 16 1.0812 1.5968 0.6199 2.1829 1.4155 2.4059
H 17 3.1512 1.5967 2.1829 0.6200 3.8917 4.8281
H 18 2.4059 1.0812 1.4155 0.6200 3.1021 4.0506
H 19 1.0812 2.4059 1.4155 3.1022 0.6200 1.5967
H 20 1.5968 3.1513 2.1829 3.8918 0.6200 1.0812
H 21 0.6201 1.8397 1.4158 2.8292 1.4158 1.8397
H 22 3.1995 1.5200 2.5121 1.1766 4.1517 4.9156
H 23 4.0130 2.2900 3.2380 1.6199 4.9340 5.7415
H 24 3.8121 2.1114 2.9083 1.1766 4.6403 5.5322
H 25 1.7733 3.2069 2.7431 4.2029 1.8397 1.4158
H 26 2.8291 4.4726 3.5191 5.2330 1.8396 1.4157
H 27 3.3533 4.8212 4.3433 5.8193 3.1408 2.2901
H 28 4.0130 5.7415 4.8707 6.6018 3.1407 2.2900
H 29 4.2100 5.8809 5.1927 6.8428 3.6200 2.6200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 5.2915 0.0000
C 9 6.0828 1.7320 0.0000
C 10 6.2450 1.0000 2.0000 0.0000
C 11 6.9282 2.0000 1.0000 1.7320 0.0000
C 12 7.0000 1.7320 1.7320 1.0000 1.0000 0.0000
H 13 2.1829 3.1102 4.0507 4.0630 4.8211 4.8263
H 14 1.4155 3.8982 4.8282 4.8385 5.6149 5.6193
H 15 2.4059 3.5889 3.8917 4.5875 4.8281 5.1245
H 16 3.1512 2.9560 3.1021 3.9399 4.0506 4.3997
H 17 1.0813 5.1245 5.6148 6.1177 6.5338 6.7558
H 18 1.5968 4.3997 4.8210 5.3983 5.7469 5.9981
H 19 4.0507 2.3451 2.1829 3.2657 3.1512 3.5889
H 20 4.8282 2.0295 1.4155 2.8113 2.4059 2.9561
H 21 3.5191 1.7733 2.8292 2.7431 3.5192 3.4849
H 22 0.6200 4.9081 5.8449 5.8323 6.6400 6.6344
H 23 0.6200 5.7745 6.6486 6.7056 7.4716 7.4970
H 24 0.6200 5.7166 6.3723 6.6898 7.2581 7.3996
H 25 4.8399 0.6201 2.2901 1.4158 2.6200 2.2901
H 26 6.1647 2.2900 0.6200 2.6199 1.4158 2.2900
H 27 6.4222 1.4158 2.6200 0.6201 2.2901 1.4158
H 28 7.4716 2.6199 1.4158 2.2900 0.6200 1.4157
H 29 7.5792 2.2901 2.2901 1.4158 1.4158 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 1.4515 1.6889 0.0000
H 16 1.6888 2.2064 0.7971 0.0000
H 17 2.2063 1.6888 1.7320 2.5291 0.0000
H 18 1.6888 1.4515 0.9350 1.7320 0.7971 0.0000
H 19 2.3121 2.9753 1.7320 0.9350 3.4641 2.6670
H 20 2.9753 3.6919 2.5292 1.7321 4.2612 3.4641
H 21 1.3414 2.1356 2.0354 1.6620 3.3946 2.7169
H 22 1.8217 1.0254 2.4200 3.0828 1.5201 1.7880
H 23 2.6726 1.8776 3.0231 3.7599 1.6309 2.2128
H 24 2.6420 1.9300 2.5475 3.3355 0.8924 1.6343
H 25 2.6630 3.4290 3.3572 2.8258 4.7740 4.0920
H 26 4.2428 4.9904 3.8653 3.0690 5.5965 4.7998
H 27 4.2619 5.0067 4.9496 4.3562 6.3937 5.7092
H 28 5.3920 6.1817 5.3074 4.5177 7.0291 6.2361
H 29 5.3995 6.1883 5.7400 5.0188 7.3612 6.6082
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 1.6620 2.0355 0.0000
H 22 3.9245 4.6702 3.1552 0.0000
H 23 4.6496 5.4201 4.0130 0.8768 0.0000
H 24 4.2641 5.0577 3.9474 1.2399 0.8768 0.0000
H 25 2.3980 2.2860 1.3800 4.4174 5.2915 5.3013
H 26 2.1355 1.3413 3.1269 5.9861 6.7522 6.3987
H 27 3.7574 3.3700 3.0000 5.9661 6.8428 6.9039
H 28 3.5955 2.8161 4.1077 7.2051 8.0260 7.7784
H 29 4.2079 3.5650 4.0601 7.1968 8.0643 7.9915
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 2.8059 0.0000
H 27 1.6200 3.2400 0.0000
H 28 3.2400 1.6200 2.8059 0.0000
H 29 2.8059 2.8059 1.6200 1.6199 0.0000
ATOMIC CHARGES
N 1 -0.3120115187
C 2 -0.0406802212
C 3 -0.0038150304
C 4 -0.0547615637
C 5 0.0212453846
C 6 -0.0335785113
C 7 -0.0652365086
C 8 -0.0573498160
C 9 -0.0573498160
C 10 -0.0614606089
C 11 -0.0614606089
C 12 -0.0617406701
H 13 0.0277399267
H 14 0.0277399267
H 15 0.0424067027
H 16 0.0424067027
H 17 0.0263040625
H 18 0.0263040625
H 19 0.0473424315
H 20 0.0473424315
H 21 0.1222471449
H 22 0.0229780137
H 23 0.0229780137
H 24 0.0229780137
H 25 0.0620698898
H 26 0.0620698898
H 27 0.0617669586
H 28 0.0617669586
H 29 0.0617583596
BOND ANGLES
5 1 3 C3 N3 C3 120.001
1 3 15 N3 C3 HC 160.004
1 3 16 N3 C3 HC 79.995
21 1 3 HC N3 C3 119.997
1 3 15 N3 C3 HC 160.004
1 3 16 N3 C3 HC 79.995
3 1 5 C3 N3 C3 120.001
1 5 6 N3 C3 Car 120.001
1 5 19 N3 C3 HC 79.995
1 5 20 N3 C3 HC 160.002
21 1 5 HC N3 C3 120.002
1 5 6 N3 C3 Car 120.001
1 5 19 N3 C3 HC 79.995
1 5 20 N3 C3 HC 160.002
3 1 21 C3 N3 HC 119.997
5 1 21 C3 N3 HC 120.002
4 2 3 C3 C3 C3 119.998
2 3 15 C3 C3 HC 79.998
2 3 16 C3 C3 HC 160.007
13 2 3 HC C3 C3 79.998
2 3 15 C3 C3 HC 79.998
2 3 16 C3 C3 HC 160.007
14 2 3 HC C3 C3 160.005
2 3 15 C3 C3 HC 79.998
2 3 16 C3 C3 HC 160.007
3 2 4 C3 C3 C3 119.998
2 4 7 C3 C3 C3 120.001
2 4 17 C3 C3 HC 159.996
2 4 18 C3 C3 HC 79.997
13 2 4 HC C3 C3 160.004
2 4 7 C3 C3 C3 120.001
2 4 17 C3 C3 HC 159.996
2 4 18 C3 C3 HC 79.997
14 2 4 HC C3 C3 79.997
2 4 7 C3 C3 C3 120.001
2 4 17 C3 C3 HC 159.996
2 4 18 C3 C3 HC 79.997
3 2 13 C3 C3 HC 79.998
4 2 13 C3 C3 HC 160.004
14 2 13 HC C3 HC 80.007
3 2 14 C3 C3 HC 160.005
4 2 14 C3 C3 HC 79.997
13 2 14 HC C3 HC 80.007
16 3 15 HC C3 HC 80.009
15 3 16 HC C3 HC 80.009
17 4 7 HC C3 C3 80.004
4 7 22 C3 C3 HC 90.001
4 7 23 C3 C3 HC 179.974
4 7 24 C3 C3 HC 89.999
18 4 7 HC C3 C3 160.002
4 7 22 C3 C3 HC 90.001
4 7 23 C3 C3 HC 179.974
4 7 24 C3 C3 HC 89.999
7 4 17 C3 C3 HC 80.004
18 4 17 HC C3 HC 79.999
7 4 18 C3 C3 HC 160.002
17 4 18 HC C3 HC 79.999
19 5 6 HC C3 Car 160.004
5 6 8 C3 Car Car 120.001
5 6 9 C3 Car Car 120.001
20 5 6 HC C3 Car 79.997
5 6 8 C3 Car Car 120.001
5 6 9 C3 Car Car 120.001
6 5 19 Car C3 HC 160.004
20 5 19 HC C3 HC 80.007
6 5 20 Car C3 HC 79.997
19 5 20 HC C3 HC 80.007
9 6 8 Car Car Car 119.999
6 8 10 Car Car Car 120.001
6 8 25 Car Car HC 120.002
8 6 9 Car Car Car 119.999
6 9 11 Car Car Car 120.001
6 9 26 Car Car HC 119.998
23 7 22 HC C3 HC 90.000
24 7 22 HC C3 HC 179.974
22 7 23 HC C3 HC 90.000
24 7 23 HC C3 HC 90.000
22 7 24 HC C3 HC 179.974
23 7 24 HC C3 HC 90.000
25 8 10 HC Car Car 119.997
8 10 12 Car Car Car 120.001
8 10 27 Car Car HC 119.997
10 8 25 Car Car HC 119.997
26 9 11 HC Car Car 120.002
9 11 12 Car Car Car 120.001
9 11 28 Car Car HC 120.002
11 9 26 Car Car HC 120.002
27 10 12 HC Car Car 120.002
10 12 29 Car Car HC 120.001
12 10 27 Car Car HC 120.002
28 11 12 HC Car Car 119.998
11 12 29 Car Car HC 120.001
12 11 28 Car Car HC 119.998
TORSION ANGLES
5 1 3 2 179.974
5 1 3 15 0.026
5 1 3 16 0.026
21 1 3 2 0.026
21 1 3 15 179.974
21 1 3 16 179.974
3 1 5 6 179.974
3 1 5 19 0.026
3 1 5 20 0.026
21 1 5 6 0.026
21 1 5 19 179.974
21 1 5 20 179.974
4 2 3 1 179.974
4 2 3 15 0.026
4 2 3 16 0.026
13 2 3 1 0.026
13 2 3 15 179.974
13 2 3 16 179.974
14 2 3 1 0.026
14 2 3 15 179.974
14 2 3 16 179.974
3 2 4 7 179.974
3 2 4 17 0.026
3 2 4 18 0.026
13 2 4 7 0.026
13 2 4 17 179.974
13 2 4 18 179.974
14 2 4 7 0.026
14 2 4 17 179.974
14 2 4 18 179.974
2 4 7 22 0.026
2 4 7 23 179.974
2 4 7 24 179.974
17 4 7 22 179.974
17 4 7 23 0.026
17 4 7 24 0.026
18 4 7 22 179.974
18 4 7 23 0.026
18 4 7 24 0.026
1 5 6 8 0.026
1 5 6 9 179.974
19 5 6 8 179.974
19 5 6 9 0.026
20 5 6 8 179.974
20 5 6 9 0.026
5 6 8 10 179.974
5 6 8 25 0.026
9 6 8 10 0.026
9 6 8 25 179.974
5 6 9 11 179.974
5 6 9 26 0.026
8 6 9 11 0.026
8 6 9 26 179.974
6 8 10 12 0.026
6 8 10 27 179.974
25 8 10 12 179.974
25 8 10 27 0.026
6 9 11 12 0.026
6 9 11 28 179.974
26 9 11 12 179.974
26 9 11 28 0.026
8 10 12 11 0.026
8 10 12 29 179.974
27 10 12 11 179.974
27 10 12 29 0.026
9 11 12 10 0.026
9 11 12 29 179.974
28 11 12 10 179.974
28 11 12 29 0.026
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