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3-Hydroxy-N-methyl-3-phenyl-propylamine |
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ID: API-20245 CAS:42142-52-9 Supplier:APIchem SMILES:OC(CCNC)c1ccccc1 ChemMol.com FORMULA: C10H15NO
MASS: 165.2322
EXACT MASS: 165.1153641
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.0000 0.0000
C 3 1.0000 2.6458 0.0000
C 4 1.7320 1.7321 1.0000 0.0000
C 5 2.0000 1.0001 1.7320 1.0000 0.0000
C 6 1.7320 3.4641 1.0000 1.7320 2.6457 0.0000
C 7 2.0000 4.3589 1.7320 2.6457 3.4641 1.0000
C 8 2.6457 3.6056 1.7320 2.0000 3.0000 1.0000
C 9 3.0000 5.1962 2.6457 3.4641 4.3589 1.7320
C 10 3.4641 4.5826 2.6457 3.0000 4.0000 1.7320
C 11 3.6056 1.0000 3.4641 2.6458 1.7321 4.3589
C 12 3.6055 5.2915 3.0000 3.6055 4.5826 2.0000
H 13 0.8743 2.2146 0.6200 0.8743 1.2346 1.6200
H 14 2.0295 2.1829 1.0813 0.6200 1.5967 1.4156
H 15 2.3451 1.4155 1.5968 0.6200 1.0812 2.1829
H 16 2.1943 1.0813 2.1829 1.5967 0.6200 3.1512
H 17 1.4332 1.5968 1.4155 1.0812 0.6199 2.4059
H 18 3.3533 0.6200 2.8292 1.8397 1.4158 3.5192
H 19 1.7732 4.4726 1.8396 2.8291 3.5191 1.4157
H 20 2.8292 3.2069 1.8397 1.7733 2.7431 1.4158
H 21 0.6200 2.7431 1.4158 1.8396 1.7732 2.2901
H 22 3.3533 5.7415 3.1407 4.0130 4.8707 2.2900
H 23 4.0130 4.8212 3.1408 3.3533 4.3433 2.2901
H 24 4.0751 1.1766 3.8121 2.9083 2.1115 4.6403
H 25 4.0601 1.6200 4.0131 3.2380 2.2901 4.9340
H 26 3.1879 1.1766 3.1995 2.5121 1.5201 4.1517
H 27 4.2100 5.8809 3.6200 4.2100 5.1927 2.6200
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 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 5.1962 4.5826 6.0828 5.5678 0.0000
C 12 1.7320 1.7320 1.0000 1.0000 6.2450 0.0000
H 13 2.2901 2.2901 3.2380 3.2380 2.9436 3.6200
H 14 2.4059 1.4332 3.1022 2.4267 3.1512 3.1102
H 15 3.1512 2.1944 3.8917 3.1671 2.4059 3.8982
H 16 3.8917 3.5889 4.8281 4.5875 1.4156 5.1245
H 17 3.1021 2.9560 4.0506 3.9399 2.1829 4.3997
H 18 4.4726 3.4849 5.2330 4.4187 1.4158 5.2100
H 19 0.6200 2.2900 1.4158 2.6199 5.2330 2.2900
H 20 2.2901 0.6201 2.6200 1.4158 4.2029 2.2901
H 21 2.6200 3.1407 3.6200 4.0130 3.2069 4.2100
H 22 1.4158 2.6199 0.6200 2.2900 6.6018 1.4157
H 23 2.6200 1.4158 2.2901 0.6201 5.8193 1.4158
H 24 5.5323 4.7390 6.3723 5.6972 0.6200 6.4446
H 25 5.7415 5.1927 6.6486 6.1810 0.6200 6.8428
H 26 4.9156 4.5067 5.8449 5.5055 0.6200 6.1022
H 27 2.2901 2.2901 1.4158 1.4158 6.8428 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.2868 0.0000
H 15 1.4767 0.7971 0.0000
H 16 1.6022 2.2063 1.6888 0.0000
H 17 0.8135 1.6888 1.4514 0.7971 0.0000
H 18 2.5086 2.1355 1.3414 1.6620 2.0354 0.0000
H 19 2.2900 2.7169 3.3946 3.8653 3.0690 4.6666
H 20 2.2901 1.1541 1.7992 3.3572 2.8258 3.0074
H 21 1.0000 2.2860 2.3980 1.7992 1.1541 3.1864
H 22 3.7058 3.6870 4.4690 5.3074 4.5177 5.8080
H 23 3.7058 2.7467 3.4185 4.9496 4.3562 4.5826
H 24 3.3462 3.3355 2.5475 1.9301 2.6421 1.3126
H 25 3.4641 3.7599 3.0231 1.8777 2.6726 2.0033
H 26 2.6270 3.0828 2.4199 1.0254 1.8217 1.7477
H 27 4.2400 3.6980 4.4781 5.7400 5.0188 5.7745
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.8059 0.0000
H 21 2.3716 3.2380 0.0000
H 22 1.6200 3.2400 3.9665 0.0000
H 23 3.2400 1.6200 4.5380 2.8059 0.0000
H 24 5.6264 4.2961 3.7270 6.9178 5.8870 0.0000
H 25 5.7415 4.8212 3.6056 7.1535 6.4384 0.8768
H 26 4.8869 4.2001 2.7290 6.3310 5.8173 1.2400
H 27 2.8059 2.8059 4.8185 1.6199 1.6200 7.0254
H 25 H 26 H 27
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H 25 0.0000
H 26 0.8768 0.0000
H 27 7.4443 6.7128 0.0000
ATOMIC CHARGES
O 1 -0.3871390188
N 2 -0.3188780119
C 3 0.0813255298
C 4 -0.0101221782
C 5 -0.0017338828
C 6 -0.0191109746
C 7 -0.0561254439
C 8 -0.0561254439
C 9 -0.0614205978
C 10 -0.0614205978
C 11 -0.0157873521
C 12 -0.0617396604
H 13 0.0643789272
H 14 0.0305681259
H 15 0.0305681259
H 16 0.0424795988
H 17 0.0424795988
H 18 0.1216343993
H 19 0.0621102538
H 20 0.0621102538
H 21 0.2102314472
H 22 0.0617674579
H 23 0.0617674579
H 24 0.0388078741
H 25 0.0388078741
H 26 0.0388078741
H 27 0.0617583635
BOND ANGLES
21 1 3 HO O3 C3 120.001
1 3 4 O3 C3 C3 119.999
1 3 6 O3 C3 Car 120.001
1 3 13 O3 C3 HC 59.999
3 1 21 C3 O3 HO 120.001
11 2 5 C3 N3 C3 119.998
2 5 16 N3 C3 HC 79.998
2 5 17 N3 C3 HC 160.007
18 2 5 HC N3 C3 120.000
2 5 16 N3 C3 HC 79.998
2 5 17 N3 C3 HC 160.007
5 2 11 C3 N3 C3 119.998
2 11 24 N3 C3 HC 90.000
2 11 25 N3 C3 HC 179.974
2 11 26 N3 C3 HC 90.000
18 2 11 HC N3 C3 120.002
2 11 24 N3 C3 HC 90.000
2 11 25 N3 C3 HC 179.974
2 11 26 N3 C3 HC 90.000
5 2 18 C3 N3 HC 120.000
11 2 18 C3 N3 HC 120.002
6 3 4 Car C3 C3 120.001
3 4 5 C3 C3 C3 120.001
3 4 14 C3 C3 HC 80.004
3 4 15 C3 C3 HC 160.002
13 3 4 HC C3 C3 59.999
3 4 5 C3 C3 C3 120.001
3 4 14 C3 C3 HC 80.004
3 4 15 C3 C3 HC 160.002
4 3 6 C3 C3 Car 120.001
3 6 7 C3 Car Car 120.001
3 6 8 C3 Car Car 120.001
13 3 6 HC C3 Car 179.974
3 6 7 C3 Car Car 120.001
3 6 8 C3 Car Car 120.001
4 3 13 C3 C3 HC 59.999
6 3 13 Car C3 HC 179.974
14 4 5 HC C3 C3 159.996
4 5 16 C3 C3 HC 160.004
4 5 17 C3 C3 HC 79.995
15 4 5 HC C3 C3 79.997
4 5 16 C3 C3 HC 160.004
4 5 17 C3 C3 HC 79.995
5 4 14 C3 C3 HC 159.996
15 4 14 HC C3 HC 79.999
5 4 15 C3 C3 HC 79.997
14 4 15 HC C3 HC 79.999
17 5 16 HC C3 HC 80.009
16 5 17 HC C3 HC 80.009
8 6 7 Car Car Car 119.999
6 7 9 Car Car Car 120.001
6 7 19 Car Car HC 119.998
7 6 8 Car Car Car 119.999
6 8 10 Car Car Car 120.001
6 8 20 Car Car HC 120.002
19 7 9 HC Car Car 120.002
7 9 12 Car Car Car 120.001
7 9 22 Car Car HC 120.002
9 7 19 Car Car HC 120.002
20 8 10 HC Car Car 119.997
8 10 12 Car Car Car 120.001
8 10 23 Car Car HC 119.997
10 8 20 Car Car HC 119.997
22 9 12 HC Car Car 119.998
9 12 27 Car Car HC 120.001
12 9 22 Car Car HC 119.998
23 10 12 HC Car Car 120.002
10 12 27 Car Car HC 120.001
12 10 23 Car Car HC 120.002
25 11 24 HC C3 HC 90.000
26 11 24 HC C3 HC 179.974
24 11 25 HC C3 HC 90.000
26 11 25 HC C3 HC 90.000
24 11 26 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
TORSION ANGLES
21 1 3 4 0.026
21 1 3 6 179.974
21 1 3 13 0.026
11 2 5 4 179.974
11 2 5 16 0.026
11 2 5 17 0.026
18 2 5 4 0.026
18 2 5 16 179.974
18 2 5 17 179.974
5 2 11 24 179.974
5 2 11 25 180.000
5 2 11 26 0.026
18 2 11 24 0.026
18 2 11 25 180.000
18 2 11 26 179.974
1 3 4 5 0.026
1 3 4 14 179.974
1 3 4 15 179.974
6 3 4 5 179.974
6 3 4 14 0.026
6 3 4 15 0.026
13 3 4 5 0.026
13 3 4 14 179.974
13 3 4 15 179.974
1 3 6 7 0.026
1 3 6 8 179.974
4 3 6 7 179.974
4 3 6 8 0.026
13 3 6 7 180.000
13 3 6 8 180.000
3 4 5 2 179.974
3 4 5 16 0.026
3 4 5 17 0.026
14 4 5 2 0.026
14 4 5 16 179.974
14 4 5 17 179.974
15 4 5 2 0.026
15 4 5 16 179.974
15 4 5 17 179.974
3 6 7 9 179.974
3 6 7 19 0.026
8 6 7 9 0.026
8 6 7 19 179.974
3 6 8 10 179.974
3 6 8 20 0.026
7 6 8 10 0.026
7 6 8 20 179.974
6 7 9 12 0.026
6 7 9 22 179.974
19 7 9 12 179.974
19 7 9 22 0.026
6 8 10 12 0.026
6 8 10 23 179.974
20 8 10 12 179.974
20 8 10 23 0.026
7 9 12 10 0.026
7 9 12 27 179.974
22 9 12 10 179.974
22 9 12 27 0.026
8 10 12 9 0.026
8 10 12 27 179.974
23 10 12 9 179.974
23 10 12 27 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
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