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N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine |
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ID: API-28899 CAS:103818-46-8 Supplier:APIchem SMILES:O1c2cc(CC(NC)CC)ccc2OC1 ChemMol.com FORMULA: C12H17NO2
MASS: 207.2689
EXACT MASS: 207.1259288
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.6094 0.0000
N 3 5.2800 5.5765 0.0000
C 4 4.4209 4.5993 1.0000 0.0000
C 5 3.5497 3.9773 1.7321 1.0001 0.0000
C 6 4.5993 4.4209 1.7320 1.0000 1.7321 0.0000
C 7 2.6956 2.9792 2.6458 1.7321 1.0000 2.0000
C 8 1.8228 2.5576 3.4641 2.6458 1.7320 3.0000
C 9 5.5765 5.2800 2.0000 1.7320 2.6458 1.0000
C 10 2.9792 2.6956 3.0000 2.0000 1.7320 1.7321
C 11 0.9941 1.6117 4.3590 3.4642 2.6458 3.6056
C 12 1.6117 0.9941 4.5826 3.6056 3.0000 3.4642
C 13 2.5576 1.8228 4.0000 3.0000 2.6457 2.6458
C 14 6.1500 6.2794 1.0000 1.7320 2.6458 2.0000
C 15 0.9940 0.9940 5.9447 5.0190 4.2473 5.0190
H 16 4.4217 4.8121 0.8743 0.6200 0.8744 1.6200
H 17 3.2164 3.8850 2.1829 1.5968 0.6200 2.3452
H 18 3.9994 4.5544 1.4157 1.0813 0.6200 2.0296
H 19 4.6030 4.2075 2.3451 1.5967 2.1829 0.6200
H 20 3.9839 3.8221 2.0295 1.0812 1.4155 0.6200
H 21 5.3390 5.8069 0.6200 1.4158 1.8397 2.2901
H 22 1.9872 3.0271 3.5191 2.8292 1.8396 3.3533
H 23 5.7285 5.5968 1.4956 1.5200 2.5121 1.1766
H 24 6.1860 5.8352 2.3716 2.2900 3.2380 1.6199
H 25 5.4907 5.0201 2.5558 2.1114 2.9083 1.1766
H 26 3.5979 3.2152 2.7431 1.7733 1.8397 1.2347
H 27 3.0271 1.9872 4.3433 3.3533 3.1407 2.8292
H 28 6.4566 6.7101 1.1766 2.1114 2.9083 2.5557
H 29 6.7075 6.7530 1.6199 2.2900 3.2380 2.3715
H 30 5.8928 5.8827 1.1766 1.5200 2.5121 1.4955
H 31 1.6055 1.1148 6.4772 5.5310 4.8018 5.4555
H 32 1.1148 1.6055 6.3478 5.4555 4.6259 5.5310
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 3.0000 4.0000 0.0000
C 10 1.0000 1.7320 2.6458 0.0000
C 11 1.7321 1.0001 4.5826 2.0000 0.0000
C 12 2.0000 1.7321 4.3590 1.7321 1.0000 0.0000
C 13 1.7320 2.0000 3.4641 1.0000 1.7321 1.0001
C 14 3.4641 4.3589 1.7320 3.6055 5.1962 5.2915
C 15 3.3000 2.5962 5.9447 3.3000 1.6094 1.6094
H 16 1.8397 2.6009 2.2901 2.3716 3.5192 3.8243
H 17 1.0813 1.4156 3.2657 2.0296 2.4060 2.9562
H 18 1.5967 2.1828 2.8114 2.3451 3.1512 3.5889
H 19 2.1943 3.1671 1.0813 1.6278 3.6167 3.3039
H 20 1.4332 2.4267 1.5968 1.1267 2.9899 2.8556
H 21 2.8292 3.5191 2.6200 3.3533 4.4727 4.8213
H 22 1.4158 0.6200 4.3433 2.2901 1.4158 2.2901
H 23 3.0634 4.0478 0.6200 2.9083 4.7391 4.6403
H 24 3.6200 4.6200 0.6200 3.2380 5.1928 4.9340
H 25 3.0634 4.0477 0.6200 2.5121 4.5068 4.1518
H 26 1.4158 2.2900 2.0699 0.6200 2.6200 2.2901
H 27 2.2901 2.6200 3.5191 1.4158 2.2901 1.4158
H 28 3.8121 4.6402 2.3520 4.0750 5.5323 5.7167
H 29 4.0130 4.9339 1.8396 4.0601 5.7415 5.7745
H 30 3.1995 4.1517 1.1121 3.1879 4.9156 4.9081
H 31 3.8334 3.1878 6.3478 3.7237 2.1907 1.9924
H 32 3.7237 2.9160 6.4772 3.8334 1.9924 2.1907
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 4.5826 0.0000
C 15 2.5962 6.7446 0.0000
H 16 3.3533 1.8396 5.1181 0.0000
H 17 2.8114 3.1512 4.0105 1.3135 0.0000
H 18 3.2657 2.4060 4.7607 0.5871 0.7970 0.0000
H 19 2.3874 2.5068 4.9029 2.2128 2.7657 2.5703
H 20 2.0783 2.5068 4.4009 1.6309 1.9785 1.8728
H 21 4.3433 1.4158 6.0798 1.0000 2.1355 1.3415
H 22 2.6200 4.4726 2.8922 2.6458 1.3414 2.1354
H 23 3.8121 1.1121 6.1874 1.9721 3.1165 2.5412
H 24 4.0130 1.8397 6.5297 2.8059 3.8564 3.3548
H 25 3.1995 2.3520 5.7589 2.7145 3.5194 3.1811
H 26 1.4157 3.2070 3.8842 2.2701 2.2861 2.3980
H 27 0.6200 4.8212 2.8922 3.7759 3.3701 3.7574
H 28 5.0675 0.6200 7.1120 2.0437 3.3355 2.5476
H 29 5.0104 0.6200 7.2654 2.4521 3.7599 3.0232
H 30 4.1339 0.6200 6.4161 1.8332 3.0828 2.4200
H 31 2.9160 7.2448 0.6199 5.6666 4.5966 5.3332
H 32 3.1878 7.1873 0.6199 5.5002 4.3223 5.0987
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 2.9097 2.4959 0.0000
H 22 3.6051 2.8283 3.4641 0.0000
H 23 1.5201 1.7880 2.1060 4.3108 0.0000
H 24 1.6309 2.2128 2.9788 4.9591 0.8768 0.0000
H 25 0.8924 1.6343 3.1721 4.4626 1.2399 0.8768
H 26 1.0202 0.7185 3.1864 2.8059 2.3964 2.6458
H 27 2.4458 2.3361 4.7432 3.2400 3.9474 4.0130
H 28 3.0941 3.0131 1.3126 4.6766 1.7320 2.4324
H 29 2.7883 2.9378 2.0033 5.0727 1.2732 1.7320
H 30 1.9400 2.0634 1.7477 4.3482 0.4921 1.2732
H 31 5.2851 4.8443 6.6402 3.5072 6.6310 6.9159
H 32 5.4523 4.9110 6.4347 3.1006 6.6887 7.0713
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 1.8961 0.0000
H 27 3.1552 1.6199 0.0000
H 28 2.9720 3.7270 5.3469 0.0000
H 29 2.4323 3.6055 5.1927 0.8768 0.0000
H 30 1.7320 2.7290 4.3206 1.2399 0.8768 0.0000
H 31 6.1147 4.2779 3.1006 7.6360 7.7473 6.8872
H 32 6.3197 4.4322 3.5072 7.5226 7.7270 6.8916
H 31 H 32
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H 31 0.0000
H 32 0.8294 0.0000
ATOMIC CHARGES
O 1 -0.4525918160
O 2 -0.4526005006
N 3 -0.3159455750
C 4 0.0110623894
C 5 -0.0121151498
C 6 -0.0401003701
C 7 -0.0422073856
C 8 -0.0129122360
C 9 -0.0638568792
C 10 -0.0548348145
C 11 0.1664868939
C 12 0.1662457084
C 13 -0.0158824472
C 14 -0.0155329208
C 15 0.2332283892
H 16 0.0463244737
H 17 0.0328263987
H 18 0.0328263987
H 19 0.0277670362
H 20 0.0277670362
H 21 0.1219027977
H 22 0.0657977483
H 23 0.0230256404
H 24 0.0230256404
H 25 0.0230256404
H 26 0.0621450849
H 27 0.0655318743
H 28 0.0388161456
H 29 0.0388161456
H 30 0.0388161456
H 31 0.1165712536
H 32 0.1165712536
BOND ANGLES
15 1 11 C3 O3 Car 108.101
1 11 12 O3 Car Car 107.850
11 1 15 Car O3 C3 108.101
1 15 31 O3 C3 HC 167.937
1 15 32 O3 C3 HC 83.965
15 2 12 C3 O3 Car 108.101
2 12 13 O3 Car Car 132.152
12 2 15 Car O3 C3 108.101
2 15 31 O3 C3 HC 83.965
2 15 32 O3 C3 HC 167.937
14 3 4 C3 N3 C3 119.999
3 4 5 N3 C3 C3 120.001
3 4 6 N3 C3 C3 120.001
3 4 16 N3 C3 HC 59.999
21 3 4 HC N3 C3 120.001
3 4 5 N3 C3 C3 120.001
3 4 6 N3 C3 C3 120.001
3 4 16 N3 C3 HC 59.999
4 3 14 C3 N3 C3 119.999
3 14 28 N3 C3 HC 90.001
3 14 29 N3 C3 HC 179.974
3 14 30 N3 C3 HC 89.999
21 3 14 HC N3 C3 120.001
3 14 28 N3 C3 HC 90.001
3 14 29 N3 C3 HC 179.974
3 14 30 N3 C3 HC 89.999
4 3 21 C3 N3 HC 120.001
14 3 21 C3 N3 HC 120.001
6 4 5 C3 C3 C3 119.998
4 5 7 C3 C3 Car 120.001
4 5 17 C3 C3 HC 159.993
4 5 18 C3 C3 HC 80.003
16 4 5 HC C3 C3 60.002
4 5 7 C3 C3 Car 120.001
4 5 17 C3 C3 HC 159.993
4 5 18 C3 C3 HC 80.003
5 4 6 C3 C3 C3 119.998
4 6 9 C3 C3 C3 120.001
4 6 19 C3 C3 HC 159.996
4 6 20 C3 C3 HC 79.997
16 4 6 HC C3 C3 179.974
4 6 9 C3 C3 C3 120.001
4 6 19 C3 C3 HC 159.996
4 6 20 C3 C3 HC 79.997
5 4 16 C3 C3 HC 60.002
6 4 16 C3 C3 HC 179.974
17 5 7 HC C3 Car 80.006
5 7 8 C3 Car Car 119.999
5 7 10 C3 Car Car 120.001
18 5 7 HC C3 Car 159.996
5 7 8 C3 Car Car 119.999
5 7 10 C3 Car Car 120.001
7 5 17 Car C3 HC 80.006
18 5 17 HC C3 HC 79.990
7 5 18 Car C3 HC 159.996
17 5 18 HC C3 HC 79.990
19 6 9 HC C3 C3 80.004
6 9 23 C3 C3 HC 90.001
6 9 24 C3 C3 HC 179.974
6 9 25 C3 C3 HC 89.999
20 6 9 HC C3 C3 160.002
6 9 23 C3 C3 HC 90.001
6 9 24 C3 C3 HC 179.974
6 9 25 C3 C3 HC 89.999
9 6 19 C3 C3 HC 80.004
20 6 19 HC C3 HC 79.999
9 6 20 C3 C3 HC 160.002
19 6 20 HC C3 HC 79.999
10 7 8 Car Car Car 120.001
7 8 11 Car Car Car 120.001
7 8 22 Car Car HC 120.001
8 7 10 Car Car Car 120.001
7 10 13 Car Car Car 120.001
7 10 26 Car Car HC 120.002
22 8 11 HC Car Car 119.998
8 11 12 Car Car Car 119.998
11 8 22 Car Car HC 119.998
24 9 23 HC C3 HC 90.000
25 9 23 HC C3 HC 179.974
23 9 24 HC C3 HC 90.000
25 9 24 HC C3 HC 90.000
23 9 25 HC C3 HC 179.974
24 9 25 HC C3 HC 90.000
26 10 13 HC Car Car 119.998
10 13 27 Car Car HC 120.001
13 10 26 Car Car HC 119.998
29 14 28 HC C3 HC 90.000
30 14 28 HC C3 HC 179.974
28 14 29 HC C3 HC 90.000
30 14 29 HC C3 HC 90.000
28 14 30 HC C3 HC 179.974
29 14 30 HC C3 HC 90.000
32 15 31 HC C3 HC 83.972
31 15 32 HC C3 HC 83.972
TORSION ANGLES
15 1 11 8 179.974
15 1 11 12 0.026
11 1 15 2 0.026
11 1 15 31 179.974
11 1 15 32 179.974
15 2 12 11 0.026
15 2 12 13 179.974
12 2 15 1 0.026
12 2 15 31 179.974
12 2 15 32 179.974
14 3 4 5 179.974
14 3 4 6 0.026
14 3 4 16 179.974
21 3 4 5 0.026
21 3 4 6 179.974
21 3 4 16 0.026
4 3 14 28 179.974
4 3 14 29 0.026
4 3 14 30 0.026
21 3 14 28 0.026
21 3 14 29 179.974
21 3 14 30 179.974
3 4 5 7 179.974
3 4 5 17 0.026
3 4 5 18 0.026
6 4 5 7 0.026
6 4 5 17 179.974
6 4 5 18 179.974
16 4 5 7 179.974
16 4 5 17 0.026
16 4 5 18 0.026
3 4 6 9 0.026
3 4 6 19 179.974
3 4 6 20 179.974
5 4 6 9 179.974
5 4 6 19 0.026
5 4 6 20 0.026
16 4 6 9 180.000
16 4 6 19 180.000
16 4 6 20 180.000
4 5 7 8 179.974
4 5 7 10 0.026
17 5 7 8 0.026
17 5 7 10 179.974
18 5 7 8 0.026
18 5 7 10 179.974
4 6 9 23 0.026
4 6 9 24 179.974
4 6 9 25 179.974
19 6 9 23 179.974
19 6 9 24 0.026
19 6 9 25 0.026
20 6 9 23 179.974
20 6 9 24 0.026
20 6 9 25 0.026
5 7 8 11 179.974
5 7 8 22 0.026
10 7 8 11 0.026
10 7 8 22 179.974
5 7 10 13 179.974
5 7 10 26 0.026
8 7 10 13 0.026
8 7 10 26 179.974
7 8 11 1 179.974
7 8 11 12 0.026
22 8 11 1 0.026
22 8 11 12 179.974
7 10 13 12 0.026
7 10 13 27 179.974
26 10 13 12 179.974
26 10 13 27 0.026
1 11 12 2 0.026
1 11 12 13 179.974
8 11 12 2 179.974
8 11 12 13 0.026
2 12 13 10 179.974
2 12 13 27 0.026
11 12 13 10 0.026
11 12 13 27 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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