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N,N-Bis(2-hydroxyethyl)-2-methoxyaniline |
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ID: 6710 CAS:28005-76-7 Supplier:SYNCHEM OHG SMILES:c1ccc(c(c1)OC)N(CCO)CCO FORMULA: C11H17NO3
MASS: 211.2576
EXACT MASS: 211.1208434
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4310 0.8255 0.0000
C 4 1.6520 1.4312 0.8271 0.0000
C 5 1.4273 1.6525 1.4341 0.8305 0.0000
C 6 0.8229 1.4305 1.6530 1.4326 0.8241 0.0000
O 7 2.1808 2.4775 2.1880 1.4339 0.8250 1.4283
C 8 2.8562 2.9772 2.4801 1.6530 1.4289 2.1820
N 9 2.4770 2.1854 1.4316 0.8251 1.4345 2.1864
C 10 2.9774 2.4778 1.6523 1.4290 2.1885 2.8616
C 11 2.9757 2.8602 2.1853 1.4290 1.6541 2.4782
C 12 3.7819 3.5986 2.8605 2.1828 2.4791 3.3032
C 13 3.7833 3.3029 2.4774 2.1828 2.8635 3.5998
O 14 4.3686 3.7836 2.9767 2.8580 3.6018 4.2906
O 15 4.3662 4.2891 3.5986 2.8579 2.9776 3.7834
O 7 C 8 N 9 C 10 C 11 C 12
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O 7 0.0000
C 8 0.8250 0.0000
N 9 1.6571 1.4357 0.0000
C 10 2.4821 2.1905 0.8250 0.0000
C 11 1.4364 0.8337 0.8250 1.4290 0.0000
C 12 2.1898 1.4373 1.4289 1.6500 0.8250 0.0000
C 13 2.9821 2.4837 1.4290 0.8251 1.6500 1.4289
O 14 3.7881 3.3087 2.1828 1.4290 2.4750 2.1827
O 15 2.4806 1.6557 2.1827 2.4750 1.4289 0.8250
C 13 O 14 O 15
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C 13 0.0000
O 14 0.8250 0.0000
O 15 2.1828 2.8579 0.0000
ATOMIC CHARGES
C 1 0.0031975832
C 2 0.0014711322
C 3 0.0176023804
C 4 0.0824208461
C 5 0.1518863320
C 6 0.0381818830
O 7 -0.4701832293
C 8 0.2525302585
N 9 -0.3002095284
C 10 0.1266577896
C 11 0.1266577896
C 12 0.2034011890
C 13 0.2034011890
O 14 -0.2185078075
O 15 -0.2185078075
BOND ANGLES
5 4 9 Car Car Npl 120.102
4 9 10 Car Npl C3 119.992
4 9 11 Car Npl C3 120.002
9 4 5 Npl Car Car 120.102
4 5 6 Car Car Car 119.956
4 5 7 Car Car O3 120.024
11 9 10 C3 Npl C3 120.006
9 10 13 Npl C3 C3 119.992
10 9 11 C3 Npl C3 120.006
9 11 12 Npl C3 C3 119.999
7 5 6 O3 Car Car 120.020
5 6 1 Car Car Car 120.135
6 5 7 Car Car O3 120.020
5 7 8 Car O3 C3 119.999
TORSION ANGLES
2 3 4 9 179.974
2 3 4 5 0.026
3 4 9 10 0.026
3 4 9 11 179.974
5 4 9 10 179.974
5 4 9 11 0.026
3 4 5 6 0.026
3 4 5 7 179.974
9 4 5 6 179.974
9 4 5 7 0.026
4 9 10 13 179.974
11 9 10 13 0.026
1 2 3 4 0.026
4 9 11 12 179.974
10 9 11 12 0.026
4 5 6 1 0.026
7 5 6 1 179.974
9 11 12 15 179.974
5 6 1 2 0.026
9 10 13 14 179.974
6 1 2 3 0.026
4 5 7 8 0.026
6 5 7 8 179.974
CHIRAL ATOMS
N 9 is chiral: counterclockwise
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