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3-Phenylpyrrolidine
3-Phenylpyrrolidine ID: API-42921
CAS:936-44-7
Supplier:APIchem

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SMILES:N1CC(CC1)c1ccccc1	ChemMol.com
FORMULA: C10H13N
MASS: 147.2169
EXACT MASS: 147.1047994
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.6180     0.0000 
   C   3    1.6180     1.0000     0.0000 
   C   4    0.9999     1.0000     1.6180     0.0000 
   C   5    1.0000     1.6180     0.9999     1.6180     0.0000 
   C   6    2.5876     1.0000     1.7820     1.7820     2.5876     0.0000 
   C   7    3.3317     1.7320     2.0886     2.6767     3.0608     1.0000 
   C   8    3.0608     1.7320     2.6767     2.0886     3.3317     1.0000 
   C   9    4.2636     2.6457     3.0883     3.5129     4.0553     1.7320 
   C  10    4.0553     2.6457     3.5129     3.0883     4.2636     1.7320 
   C  11    4.5663     3.0000     3.6779     3.6779     4.5663     2.0000 
   H  12    2.2990     0.8500     0.9751     1.8444     1.9418     0.9751 
   H  13    2.1989     1.1202     0.6201     2.0014     1.6116     1.5350 
   H  14    2.0014     1.6116     0.6200     2.1989     1.1201     2.2972 
   H  15    1.1201     1.6116     2.1989     0.6200     2.0014     2.2972 
   H  16    1.6116     1.1202     2.0014     0.6201     2.1989     1.5350 
   H  17    1.6117     2.0014     1.1201     2.1989     0.6200     2.8881 
   H  18    1.1202     2.1989     1.6116     2.0014     0.6200     3.1853 
   H  19    0.6200     2.2159     2.2159     1.4537     1.4537     3.1609 
   H  20    3.3268     1.8397     1.8744     2.8379     2.8743     1.4158 
   H  21    2.8743     1.8396     2.8378     1.8744     3.3268     1.4157 
   H  22    4.7469     3.1408     3.4493     4.0544     4.4416     2.2901 
   H  23    4.4415     3.1407     4.0543     3.4493     4.7469     2.2900 
   H  24    5.1830     3.6200     4.2849     4.2849     5.1830     2.6200 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   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    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  12    1.1194     1.9689     2.1169     2.6655     2.7216     0.0000 
   H  13    1.5713     2.5190     2.5633     3.2322     3.2495     0.5670 
   H  14    2.3948     3.2403     3.3786     4.0224     4.0789     1.3729 
   H  15    3.2403     2.3948     4.0224     3.3786     4.0789     2.4600 
   H  16    2.5190     1.5713     3.2322     2.5633     3.2495     1.9265 
   H  17    3.1768     3.7316     4.1746     4.6109     4.7971     2.0831 
   H  18    3.6807     3.8801     4.6753     4.8338     5.1737     2.5616 
   H  19    3.9406     3.5404     4.8590     4.5404     5.1140     2.9184 
   H  20    0.6201     2.2901     1.4158     2.6200     2.2901     1.0312 
   H  21    2.2900     0.6200     2.6199     1.4158     2.2900     2.3051 
   H  22    1.4158     2.6200     0.6201     2.2901     1.4158     2.5086 
   H  23    2.6199     1.4158     2.2900     0.6200     1.4157     3.2470 
   H  24    2.2901     2.2901     1.4158     1.4158     0.6200     3.3216 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8298     0.0000 
   H  15    2.6163     2.7508     0.0000 
   H  16    2.2380     2.6163     0.8298     0.0000 
   H  17    1.6169     0.8703     2.6163     2.7509     0.0000 
   H  18    2.2129     1.6169     2.2380     2.6163     0.8298     0.0000 
   H  19    2.8093     2.5412     1.3046     2.0058     2.0058     1.3047 
   H  20    1.2729     2.0302     3.4410     2.8107     2.8730     3.4826 
   H  21    2.8106     3.4409     2.0302     1.2729     3.8031     3.8171 
   H  22    2.8749     3.6501     4.5872     3.8137     4.4875     5.0588 
   H  23    3.8137     4.5871     3.6501     2.8749     5.1329     5.2947 
   H  24    3.8376     4.6673     4.6673     3.8376     5.4022     5.7918 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.9467     0.0000 
   H  21    3.2750     2.8059     0.0000 
   H  22    5.3542     1.6200     3.2400     0.0000 
   H  23    4.8802     3.2400     1.6200     2.8059     0.0000 
   H  24    5.7260     2.8059     2.8059     1.6200     1.6199     0.0000 




ATOMIC CHARGES
   N   1   -0.3153791985
   C   2   -0.0021856248
   C   3   -0.0324380492
   C   4    0.0027544682
   C   5   -0.0034935569
   C   6   -0.0430308601
   C   7   -0.0582652256
   C   8   -0.0582652256
   C   9   -0.0614920574
   C  10   -0.0614920574
   C  11   -0.0617414807
   H  12    0.0361544503
   H  13    0.0283695262
   H  14    0.0283695262
   H  15    0.0429890407
   H  16    0.0429890407
   H  17    0.0424167985
   H  18    0.0424167985
   H  19    0.1219559258
   H  20    0.0620381447
   H  21    0.0620381447
   H  22    0.0617665577
   H  23    0.0617665577
   H  24    0.0617583564


BOND ANGLES
   4    1    5   C3   N3   C3    108.000
   4    1   19   C3   N3   HC    126.002
   5    1   19   C3   N3   HC    125.997
   3    2    4   C3   C3   C3    107.997
   3    2    6   C3   C3  Car    126.001
   3    2   12   C3   C3   HC     63.000
   4    2    6   C3   C3  Car    126.001
   4    2   12   C3   C3   HC    170.998
   6    2   12  Car   C3   HC     63.001
   2    3    5   C3   C3   C3    108.001
   2    3   13   C3   C3   HC     83.996
   2    3   14   C3   C3   HC    168.001
   5    3   13   C3   C3   HC    168.003
   5    3   14   C3   C3   HC     83.998
  13    3   14   HC   C3   HC     84.005
   1    4    2   N3   C3   C3    108.001
   1    4   15   N3   C3   HC     83.998
   1    4   16   N3   C3   HC    168.003
   2    4   15   C3   C3   HC    168.001
   2    4   16   C3   C3   HC     83.996
  15    4   16   HC   C3   HC     84.005
   1    5    3   N3   C3   C3    108.000
   1    5   17   N3   C3   HC    168.001
   1    5   18   N3   C3   HC     84.001
   3    5   17   C3   C3   HC     83.999
   3    5   18   C3   C3   HC    167.999
  17    5   18   HC   C3   HC     84.001
   2    6    7   C3  Car  Car    120.001
   2    6    8   C3  Car  Car    120.001
   7    6    8  Car  Car  Car    119.999
   6    7    9  Car  Car  Car    120.001
   6    7   20  Car  Car   HC    120.002
   9    7   20  Car  Car   HC    119.997
   6    8   10  Car  Car  Car    120.001
   6    8   21  Car  Car   HC    119.998
  10    8   21  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    120.001
   7    9   22  Car  Car   HC    119.997
  11    9   22  Car  Car   HC    120.002
   8   10   11  Car  Car  Car    120.001
   8   10   23  Car  Car   HC    120.002
  11   10   23  Car  Car   HC    119.998
   9   11   10  Car  Car  Car    119.999
   9   11   24  Car  Car   HC    120.001
  10   11   24  Car  Car   HC    120.001


TORSION ANGLES
   5    1    4    2      0.026
   5    1    4   15    179.974
   5    1    4   16    179.974
  19    1    4    2    179.974
  19    1    4   15      0.026
  19    1    4   16      0.026
   4    1    5    3      0.026
   4    1    5   17    179.974
   4    1    5   18    179.974
  19    1    5    3    179.974
  19    1    5   17      0.026
  19    1    5   18      0.026
   4    2    3    5      0.026
   4    2    3   13    179.974
   4    2    3   14    179.974
   6    2    3    5    179.974
   6    2    3   13      0.026
   6    2    3   14      0.026
  12    2    3    5    179.974
  12    2    3   13      0.026
  12    2    3   14      0.026
   3    2    4    1      0.026
   3    2    4   15    179.974
   3    2    4   16    179.974
   6    2    4    1    179.974
   6    2    4   15      0.026
   6    2    4   16      0.026
  12    2    4    1      0.026
  12    2    4   15    179.974
  12    2    4   16    179.974
   3    2    6    7      0.026
   3    2    6    8    179.974
   4    2    6    7    179.974
   4    2    6    8      0.026
  12    2    6    7      0.026
  12    2    6    8    179.974
   2    3    5    1      0.026
   2    3    5   17    179.974
   2    3    5   18    179.974
  13    3    5    1    179.974
  13    3    5   17      0.026
  13    3    5   18      0.026
  14    3    5    1    179.974
  14    3    5   17      0.026
  14    3    5   18      0.026
   2    6    7    9    179.974
   2    6    7   20      0.026
   8    6    7    9      0.026
   8    6    7   20    179.974
   2    6    8   10    179.974
   2    6    8   21      0.026
   7    6    8   10      0.026
   7    6    8   21    179.974
   6    7    9   11      0.026
   6    7    9   22    179.974
  20    7    9   11    179.974
  20    7    9   22      0.026
   6    8   10   11      0.026
   6    8   10   23    179.974
  21    8   10   11    179.974
  21    8   10   23      0.026
   7    9   11   10      0.026
   7    9   11   24    179.974
  22    9   11   10    179.974
  22    9   11   24      0.026
   8   10   11    9      0.026
   8   10   11   24    179.974
  23   10   11    9    179.974
  23   10   11   24      0.026


CHIRAL ATOMS
  23   10   11   24      0.026