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4-Amino-3-phenylbutyric acid hydrochloride
4-Amino-3-phenylbutyric acid hydrochloride ID: API-43301
CAS:1078-21-3
Supplier:APIchem

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SMILES:OC(=O)CC(c1ccccc1)CN	ChemMol.com
FORMULA: C10H13NO2
MASS: 179.2157
EXACT MASS: 179.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    4.0000     2.6458     0.0000 
   C   4    2.6457     2.0000     1.7321     0.0000 
   C   5    3.4641     3.0000     2.0000     1.0000     0.0000 
   C   6    1.7320     1.7320     2.6458     1.0000     1.7320     0.0000 
   C   7    2.9999     1.7320     1.0001     1.0000     1.7320     1.7320 
   C   8    4.3589     3.6055     1.7321     1.7320     1.0000     2.6457 
   C   9    3.6055     3.6055     3.0000     1.7320     1.0000     2.0000 
   C  10    1.0000     1.0000     3.0000     1.7320     2.6457     1.0000 
   C  11    5.1961     4.5826     2.6458     2.6457     1.7320     3.4641 
   C  12    4.5826     4.5826     3.6056     2.6457     1.7320     3.0000 
   C  13    5.2915     5.0000     3.4641     3.0000     2.0000     3.6055 
   H  14    2.2145     1.3800     1.8397     0.6200     1.6200     0.8743 
   H  15    2.1828     2.3451     2.8114     1.0813     1.4156     0.6200 
   H  16    1.4155     2.0295     3.2657     1.5968     2.1829     0.6200 
   H  17    2.4266     1.1266     1.5968     1.0813     2.0296     1.4156 
   H  18    3.1671     1.6278     1.0813     1.5968     2.3452     2.1829 
   H  19    4.4726     3.4849     1.2347     1.8397     1.4158     2.8292 
   H  20    3.2069     3.4849     3.3533     1.8397     1.4158     1.7733 
   H  21    4.3433     2.8292     0.6200     2.2901     2.6200     3.1408 
   H  22    4.3433     3.1408     0.6200     1.8397     1.7733     2.8292 
   H  23    5.7415     5.0104     2.8292     3.1408     2.2901     4.0130 
   H  24    4.8212     5.0104     4.2101     3.1408     2.2901     3.3533 
   H  25    5.8808     5.6200     4.0131     3.6200     2.6200     4.2100 
   H  26    0.6200     1.8396     4.3433     3.1407     4.0130     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    2.6457     1.7320     0.0000 
   C  10    2.0000     3.4641     3.0000     0.0000 
   C  11    3.0000     1.0000     2.0000     4.3589     0.0000 
   C  12    3.4641     2.0000     1.0000     4.0000     1.7320     0.0000 
   C  13    3.6055     1.7320     1.7320     4.5826     1.0000     1.0000 
   H  14    0.8743     2.2901     2.2901     1.2346     3.2380     3.2380 
   H  15    2.0295     2.4059     1.4332     1.5967     3.1022     2.4267 
   H  16    2.3451     3.1512     2.1944     1.0812     3.8917     3.1671 
   H  17    0.6200     2.5069     2.8114     1.4331     3.4978     3.7221 
   H  18    0.6201     2.5069     3.2657     2.1943     3.4978     4.0762 
   H  19    1.7733     0.6201     2.2901     3.5192     1.4158     2.6200 
   H  20    2.8292     2.2901     0.6201     2.7431     2.6200     1.4158 
   H  21    1.4158     2.2901     3.6200     3.3533     3.1408     4.2100 
   H  22    1.4158     1.2347     2.7431     3.3533     2.0699     3.2069 
   H  23    3.3533     1.4158     2.6200     4.8708     0.6201     2.2901 
   H  24    4.0130     2.6200     1.4158     4.3433     2.2901     0.6201 
   H  25    4.2100     2.2901     2.2901     5.1927     1.4158     1.4158 
   H  26    3.3532     4.8707     4.2100     1.4158     5.7414     5.1927 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.6200     0.0000 
   H  15    3.1102     1.2868     0.0000 
   H  16    3.8982     1.4767     0.7971     0.0000 
   H  17    4.0024     0.5870     1.8728     1.9785     0.0000 
   H  18    4.1713     1.3135     2.5704     2.7657     0.7971     0.0000 
   H  19    2.2901     2.2901     2.7170     3.3947     2.3585     2.1694 
   H  20    2.2901     2.2901     1.1541     1.7992     2.8611     3.4356 
   H  21    4.0130     2.2901     3.3700     3.7574     1.9203     1.2046 
   H  22    2.9436     2.1302     2.8611     3.4355     2.0355     1.6621 
   H  23    1.4158     3.7058     3.6871     4.4691     3.8989     3.7875 
   H  24    1.4158     3.7058     2.7467     3.4185     4.2220     4.6306 
   H  25    0.6200     4.2400     3.6980     4.4781     4.6187     4.7658 
   H  26    5.8808     2.6457     2.7806     2.0284     2.7466     3.4184 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8060     0.0000 
   H  21    1.7320     3.9666     0.0000 
   H  22    0.6582     3.1865     1.0739     0.0000 
   H  23    1.6200     3.2401     3.2380     2.2146     0.0000 
   H  24    3.2401     1.6200     4.8185     3.8243     2.8060     0.0000 
   H  25    2.8059     2.8059     4.5380     3.4641     1.6200     1.6200 
   H  26    4.9340     3.8242     4.6200     4.7432     6.2700     5.4400 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    6.4759     0.0000 



ATOMIC CHARGES
   O   1   -0.4805968014
   O   2   -0.2509994417
   N   3   -0.3293943558
   C   4    0.0064912012
   C   5   -0.0425601346
   C   6    0.0527133145
   C   7    0.0004204214
   C   8   -0.0582534246
   C   9   -0.0582534246
   C  10    0.3053179292
   C  11   -0.0614919284
   C  12   -0.0614919284
   C  13   -0.0617414798
   H  14    0.0366291587
   H  15    0.0383798836
   H  16    0.0383798836
   H  17    0.0427821218
   H  18    0.0427821218
   H  19    0.0620382721
   H  20    0.0620382721
   H  21    0.1182337371
   H  22    0.1182337371
   H  23    0.0617665582
   H  24    0.0617665582
   H  25    0.0617583564
   H  26    0.2950513923


BOND ANGLES
  10    1   26   C2   O3   HO    120.001
   7    3   21   C3   N3   HC    120.000
   7    3   22   C3   N3   HC    119.998
  21    3   22   HC   N3   HC    120.002
   5    4    6  Car   C3   C3    120.001
   5    4    7  Car   C3   C3    120.001
   5    4   14  Car   C3   HC    179.974
   6    4    7   C3   C3   C3    119.999
   6    4   14   C3   C3   HC     59.999
   7    4   14   C3   C3   HC     59.999
   4    5    8   C3  Car  Car    120.001
   4    5    9   C3  Car  Car    120.001
   8    5    9  Car  Car  Car    119.999
   4    6   10   C3   C3   C2    120.001
   4    6   15   C3   C3   HC     80.004
   4    6   16   C3   C3   HC    160.002
  10    6   15   C2   C3   HC    159.996
  10    6   16   C2   C3   HC     79.997
  15    6   16   HC   C3   HC     79.999
   3    7    4   N3   C3   C3    120.001
   3    7   17   N3   C3   HC    159.993
   3    7   18   N3   C3   HC     79.996
   4    7   17   C3   C3   HC     80.006
   4    7   18   C3   C3   HC    160.003
  17    7   18   HC   C3   HC     79.997
   5    8   11  Car  Car  Car    120.001
   5    8   19  Car  Car   HC    120.002
  11    8   19  Car  Car   HC    119.997
   5    9   12  Car  Car  Car    120.001
   5    9   20  Car  Car   HC    120.002
  12    9   20  Car  Car   HC    119.997
   1   10    2   O3   C2   O2    119.999
   1   10    6   O3   C2   C3    120.001
   2   10    6   O2   C2   C3    120.001
   8   11   13  Car  Car  Car    120.001
   8   11   23  Car  Car   HC    119.997
  13   11   23  Car  Car   HC    120.002
   9   12   13  Car  Car  Car    120.001
   9   12   24  Car  Car   HC    119.997
  13   12   24  Car  Car   HC    120.002
  11   13   12  Car  Car  Car    119.999
  11   13   25  Car  Car   HC    120.001
  12   13   25  Car  Car   HC    120.001


TORSION ANGLES
  26    1   10    2      0.026
  26    1   10    6    179.974
  21    3    7    4    179.974
  21    3    7   17      0.026
  21    3    7   18      0.026
  22    3    7    4      0.026
  22    3    7   17    179.974
  22    3    7   18    179.974
   6    4    5    8    179.974
   6    4    5    9      0.026
   7    4    5    8      0.026
   7    4    5    9    179.974
  14    4    5    8    180.000
  14    4    5    9    180.000
   5    4    6   10    179.974
   5    4    6   15      0.026
   5    4    6   16      0.026
   7    4    6   10      0.026
   7    4    6   15    179.974
   7    4    6   16    179.974
  14    4    6   10      0.026
  14    4    6   15    179.974
  14    4    6   16    179.974
   5    4    7    3      0.026
   5    4    7   17    179.974
   5    4    7   18    179.974
   6    4    7    3    179.974
   6    4    7   17      0.026
   6    4    7   18      0.026
  14    4    7    3    179.974
  14    4    7   17      0.026
  14    4    7   18      0.026
   4    5    8   11    179.974
   4    5    8   19      0.026
   9    5    8   11      0.026
   9    5    8   19    179.974
   4    5    9   12    179.974
   4    5    9   20      0.026
   8    5    9   12      0.026
   8    5    9   20    179.974
   4    6   10    1    179.974
   4    6   10    2      0.026
  15    6   10    1      0.026
  15    6   10    2    179.974
  16    6   10    1      0.026
  16    6   10    2    179.974
   5    8   11   13      0.026
   5    8   11   23    179.974
  19    8   11   13    179.974
  19    8   11   23      0.026
   5    9   12   13      0.026
   5    9   12   24    179.974
  20    9   12   13    179.974
  20    9   12   24      0.026
   8   11   13   12      0.026
   8   11   13   25    179.974
  23   11   13   12    179.974
  23   11   13   25      0.026
   9   12   13   11      0.026
   9   12   13   25    179.974
  24   12   13   11    179.974
  24   12   13   25      0.026


CHIRAL ATOMS
  24   12   13   25      0.026