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2-Methyl-N-methylbenzylamine |
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ID: API-42706 CAS:874-33-9 Supplier:APIchem SMILES:N(Cc1c(cccc1)C)C ChemMol.com FORMULA: C9H13N
MASS: 135.2062
EXACT MASS: 135.1047994
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 1.0001 1.0000 0.0000
C 4 2.6458 1.0000 1.7320 0.0000
C 5 2.0000 1.0001 1.7321 1.7321 0.0000
C 6 3.4641 1.7320 2.6457 1.0000 2.0000 0.0000
C 7 3.0000 1.7320 2.0000 1.0000 2.6458 1.7320
C 8 3.0000 1.7321 2.6458 2.0000 1.0000 1.7321
C 9 3.6056 2.0000 3.0000 1.7320 1.7321 1.0000
C 10 1.0000 2.6458 1.7321 3.4641 3.0000 4.3589
H 11 1.0813 1.5967 0.6200 2.1829 2.3451 3.1512
H 12 1.5968 1.0812 0.6199 1.4155 2.0295 2.4059
H 13 1.7732 1.4158 1.8397 2.2901 0.6200 2.6200
H 14 4.0130 2.2900 3.1407 1.4158 2.6200 0.6200
H 15 0.6200 1.8397 1.4158 2.8292 1.7732 3.5192
H 16 2.4825 1.5200 1.4955 1.1766 2.5121 2.1114
H 17 3.3533 2.2900 2.3715 1.6199 3.2380 2.2900
H 18 3.5505 2.1114 2.5557 1.1766 2.9083 1.5200
H 19 3.3533 2.2901 3.1408 2.6200 1.4158 2.2901
H 20 4.2101 2.6200 3.6200 2.2901 2.2901 1.4158
H 21 1.1766 2.9083 2.1115 3.8121 3.0634 4.6403
H 22 1.6200 3.2380 2.2901 4.0131 3.6200 4.9340
H 23 1.1766 2.5121 1.5201 3.1995 3.0634 4.1517
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 3.0000 0.0000
C 9 2.6457 1.0001 0.0000
C 10 3.6056 4.0000 4.5826 0.0000
H 11 2.1943 3.2657 3.5889 1.4156 0.0000
H 12 1.4332 2.8113 2.9560 2.1829 0.7971 0.0000
H 13 3.1408 1.4158 2.2901 2.7431 2.3980 2.2859
H 14 1.8397 2.2901 1.4157 4.8708 3.5955 2.8161
H 15 3.3533 2.7431 3.4849 1.4158 1.6620 2.0354
H 16 0.6200 3.0634 2.9083 3.0148 1.5992 0.8859
H 17 0.6200 3.6200 3.2379 3.8242 2.4187 1.7577
H 18 0.6200 3.0634 2.5121 4.2047 2.8002 2.0228
H 19 3.6200 0.6200 1.4158 4.3433 3.7574 3.3700
H 20 3.1407 1.4158 0.6200 5.1927 4.2079 3.5650
H 21 4.0751 4.0478 4.7390 0.6200 1.9301 2.6421
H 22 4.0601 4.6200 5.1927 0.6200 1.8777 2.6726
H 23 3.1879 4.0478 4.5067 0.6200 1.0254 1.8217
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.2400 0.0000
H 15 1.3800 4.1077 0.0000
H 16 2.9170 2.3470 2.8995 0.0000
H 17 3.7058 2.2901 3.7759 0.8768 0.0000
H 18 3.4624 1.4245 3.8536 1.2399 0.8768 0.0000
H 19 1.6200 2.8059 3.0000 3.6727 4.2400 3.6727
H 20 2.8059 1.6199 4.0601 3.4624 3.7058 2.9170
H 21 2.6913 5.1887 1.3126 3.5087 4.3470 4.6551
H 22 3.3533 5.4271 2.0033 3.4508 4.2100 4.6723
H 23 2.9282 4.6147 1.7477 2.5761 3.3349 3.8024
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 1.6200 0.0000
H 21 4.3108 5.3313 0.0000
H 22 4.9591 5.8050 0.8768 0.0000
H 23 4.4626 5.1259 1.2400 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.3150035820
C 2 -0.0306830131
C 3 0.0212094936
C 4 -0.0460511183
C 5 -0.0571001120
C 6 -0.0585389631
C 7 -0.0394098075
C 8 -0.0614443053
C 9 -0.0614925118
C 10 -0.0154912590
H 11 0.0473410800
H 12 0.0473410800
H 13 0.0620781534
H 14 0.0620288648
H 15 0.1219449352
H 16 0.0277621879
H 17 0.0277621879
H 18 0.0277621879
H 19 0.0617671622
H 20 0.0617665454
H 21 0.0388169312
H 22 0.0388169312
H 23 0.0388169312
BOND ANGLES
10 1 3 C3 N3 C3 119.998
1 3 11 N3 C3 HC 79.998
1 3 12 N3 C3 HC 160.007
15 1 3 HC N3 C3 120.000
1 3 11 N3 C3 HC 79.998
1 3 12 N3 C3 HC 160.007
3 1 10 C3 N3 C3 119.998
1 10 21 N3 C3 HC 90.000
1 10 22 N3 C3 HC 179.974
1 10 23 N3 C3 HC 90.000
15 1 10 HC N3 C3 120.002
1 10 21 N3 C3 HC 90.000
1 10 22 N3 C3 HC 179.974
1 10 23 N3 C3 HC 90.000
3 1 15 C3 N3 HC 120.000
10 1 15 C3 N3 HC 120.002
4 2 3 Car Car C3 120.001
2 3 11 Car C3 HC 160.004
2 3 12 Car C3 HC 79.995
5 2 3 Car Car C3 119.998
2 3 11 Car C3 HC 160.004
2 3 12 Car C3 HC 79.995
3 2 4 C3 Car Car 120.001
2 4 6 Car Car Car 120.001
2 4 7 Car Car C3 119.999
5 2 4 Car Car Car 120.001
2 4 6 Car Car Car 120.001
2 4 7 Car Car C3 119.999
3 2 5 C3 Car Car 119.998
2 5 8 Car Car Car 119.998
2 5 13 Car Car HC 120.000
4 2 5 Car Car Car 120.001
2 5 8 Car Car Car 119.998
2 5 13 Car Car HC 120.000
12 3 11 HC C3 HC 80.009
11 3 12 HC C3 HC 80.009
7 4 6 C3 Car Car 120.001
4 6 9 Car Car Car 120.001
4 6 14 Car Car HC 120.002
6 4 7 Car Car C3 120.001
4 7 16 Car C3 HC 89.999
4 7 17 Car C3 HC 179.974
4 7 18 Car C3 HC 90.001
13 5 8 HC Car Car 120.002
5 8 9 Car Car Car 119.998
5 8 19 Car Car HC 120.002
8 5 13 Car Car HC 120.002
14 6 9 HC Car Car 119.998
6 9 20 Car Car HC 120.001
9 6 14 Car Car HC 119.998
17 7 16 HC C3 HC 90.000
18 7 16 HC C3 HC 179.974
16 7 17 HC C3 HC 90.000
18 7 17 HC C3 HC 90.000
16 7 18 HC C3 HC 179.974
17 7 18 HC C3 HC 90.000
19 8 9 HC Car Car 120.000
8 9 20 Car Car HC 119.998
9 8 19 Car Car HC 120.000
22 10 21 HC C3 HC 90.000
23 10 21 HC C3 HC 179.974
21 10 22 HC C3 HC 90.000
23 10 22 HC C3 HC 90.000
21 10 23 HC C3 HC 179.974
22 10 23 HC C3 HC 90.000
TORSION ANGLES
10 1 3 2 179.974
10 1 3 11 0.026
10 1 3 12 0.026
15 1 3 2 0.026
15 1 3 11 179.974
15 1 3 12 179.974
3 1 10 21 179.974
3 1 10 22 180.000
3 1 10 23 0.026
15 1 10 21 0.026
15 1 10 22 180.000
15 1 10 23 179.974
4 2 3 1 179.974
4 2 3 11 0.026
4 2 3 12 0.026
5 2 3 1 0.026
5 2 3 11 179.974
5 2 3 12 179.974
3 2 4 6 179.974
3 2 4 7 0.026
5 2 4 6 0.026
5 2 4 7 179.974
3 2 5 8 179.974
3 2 5 13 0.026
4 2 5 8 0.026
4 2 5 13 179.974
2 4 6 9 0.026
2 4 6 14 179.974
7 4 6 9 179.974
7 4 6 14 0.026
2 4 7 16 0.026
2 4 7 17 0.026
2 4 7 18 179.974
6 4 7 16 179.974
6 4 7 17 179.974
6 4 7 18 0.026
2 5 8 9 0.026
2 5 8 19 179.974
13 5 8 9 179.974
13 5 8 19 0.026
4 6 9 8 0.026
4 6 9 20 179.974
14 6 9 8 179.974
14 6 9 20 0.026
5 8 9 6 0.026
5 8 9 20 179.974
19 8 9 6 179.974
19 8 9 20 0.026
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