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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:52:20 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041998

Secondary Accession Numbers

HMDB41998

Metabolite Identification

Common Name

Prolintane

Description

Prolintane, also known as promotil or katovit, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on Prolintane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041998
     RDKit          3D
Prolintane
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.4815    3.8829   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.6679    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.4066   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.1525    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.1346    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -0.2685    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.8022    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.6600   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.5645   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.6452   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.4731    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.9533   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.5816   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.8709   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.8051    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.1216    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    4.7095    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    4.1535   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    3.6563   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    2.6442    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.8037    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.5131   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.3486   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.2631    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    0.6642    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.0620    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.8115    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    1.5131   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.6790   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -2.6187   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.3541    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.0138   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0268    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -2.1637   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -1.7532   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -3.1359    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -3.7460   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.8612    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.8201    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11  6  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END


  Mrv0541 09131211522D          

 16 17  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041998

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CC1=CC=CC=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3

> <INCHI_KEY>
OJCPSBCUMRIPFL-UHFFFAOYSA-N

> <FORMULA>
C15H23N

> <MOLECULAR_WEIGHT>
217.3498

> <EXACT_MASS>
217.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.8108455054542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-phenylpentan-2-yl)pyrrolidine

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.9927673393333336

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.45783652212213

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
70.44050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prolintane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041998
     RDKit          3D
Prolintane
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.4815    3.8829   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.6679    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.4066   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.1525    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.1346    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -0.2685    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.8022    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.6600   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.5645   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.6452   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.4731    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.9533   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.5816   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.8709   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.8051    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.1216    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    4.7095    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    4.1535   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    3.6563   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    2.6442    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.8037    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.5131   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.3486   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.2631    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    0.6642    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.0620    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.8115    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    1.5131   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.6790   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -2.6187   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.3541    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.0138   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0268    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -2.1637   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -1.7532   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -3.1359    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -3.7460   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.8612    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.8201    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11  6  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.898  -0.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.438  -0.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.422   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.914   1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8    2   15                                                       
CONECT    9    4   14                                                       
CONECT   10    5   14                                                       
CONECT   11    6   16                                                       
CONECT   12    7   16                                                       
CONECT   13   14   15                                                       
CONECT   14    9   10   13                                                  
CONECT   15    8   13   16                                                  
CONECT   16   11   12   15                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0041998
HETATM    1  C1  UNL     1      -0.482   3.883  -0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.439   2.668   0.663  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.617   1.407  -0.156  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.567   0.153   0.627  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.712  -0.135   1.337  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.909  -0.269   0.530  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.720   0.802   0.252  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.874   0.660  -0.531  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.225  -0.564  -1.044  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.429  -1.645  -0.777  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.292  -1.473   0.003  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.089  -0.953  -0.161  1.00  0.00           N  
HETATM   13  C12 UNL     1      -2.474  -0.582  -0.483  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.246  -1.871  -0.676  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.549  -2.805   0.254  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.294  -2.122   0.690  1.00  0.00           C  
HETATM   17  H1  UNL     1       0.061   4.710   0.268  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.514   4.154  -0.530  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.114   3.656  -1.158  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.512   2.644   1.185  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.289   2.804   1.376  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.651   1.513  -0.589  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.059   1.349  -1.006  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.340   0.263   1.459  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.807   0.664   2.133  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.513  -1.062   1.957  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.546   1.812   0.611  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.493   1.513  -0.736  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.134  -0.679  -1.661  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.713  -2.619  -1.186  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.719  -2.354   0.179  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.505  -0.014  -1.465  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.963  -0.027   0.340  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.122  -2.164  -1.738  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.310  -1.753  -0.392  1.00  0.00           H  
HETATM   36  H20 UNL     1      -3.201  -3.136   1.087  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.334  -3.746  -0.333  1.00  0.00           H  
HETATM   38  H22 UNL     1      -0.480  -2.861   0.626  1.00  0.00           H  
HETATM   39  H23 UNL     1      -1.368  -1.820   1.760  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   12   24
CONECT    5    6   25   26
CONECT    6    7    7   11
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   31
CONECT   12   13   16
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   38   39
END

HMDB0041998
     RDKit          3D
Prolintane
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.4815    3.8829   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.6679    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.4066   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    0.1525    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.1346    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092   -0.2685    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.8022    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    0.6600   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.5645   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.6452   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.4731    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.9533   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.5816   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.8709   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.8051    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.1216    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    4.7095    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    4.1535   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    3.6563   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    2.6442    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.8037    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.5131   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    1.3486   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.2631    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    0.6642    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -1.0620    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.8115    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    1.5131   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.6790   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -2.6187   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.3541    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -0.0138   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.0268    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -2.1637   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -1.7532   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -3.1359    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -3.7460   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.8612    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -1.8201    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11  6  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1-Benzylbutyl)-pyrrolidine	HMDB
1-(alpha-Propylphenethyl)-pyrrolidine	HMDB
1-(alpha-Propylphenethyl)pyrrolidine	HMDB
1-Phenyl-2-pyrrolidinylpentane	HMDB
1-[1-(Phenylmethyl)butyl] pyrrolidine	HMDB
1-[1-(Phenylmethyl)butyl]-pyrrolidine	HMDB
Phenylpyrrolidinopentane	HMDB
Prolintan	HMDB
Prolintane hydrochloride	HMDB
Promotil	HMDB
Katovit	HMDB
Phenylpyrrolidinylpentan	HMDB
Prolintane	MeSH

Chemical Formula

C₁₅H₂₃N

Average Molecular Weight

217.3498

Monoisotopic Molecular Weight

217.183049741

IUPAC Name

1-(1-phenylpentan-2-yl)pyrrolidine

Traditional Name

prolintane

CAS Registry Number

493-92-5

SMILES

CCCC(CC1=CC=CC=C1)N1CCCC1

InChI Identifier

InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3

InChI Key

OJCPSBCUMRIPFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Aralkylamine
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041998)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	153 °C	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.39	ALOGPS
logP	3.99	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	10.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.44 m³·mol⁻¹	ChemAxon
Polarizability	26.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.795	31661259
DarkChem	[M-H]-	151.56	31661259
DeepCCS	[M+H]+	155.032	30932474
DeepCCS	[M-H]-	152.674	30932474
DeepCCS	[M-2H]-	186.897	30932474
DeepCCS	[M+Na]+	162.473	30932474
AllCCS	[M+H]+	152.5	32859911
AllCCS	[M+H-H2O]+	148.4	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	161.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolintane	CCCC(CC1=CC=CC=C1)N1CCCC1	1998.7	Standard polar	33892256
Prolintane	CCCC(CC1=CC=CC=C1)N1CCCC1	1632.5	Standard non polar	33892256
Prolintane	CCCC(CC1=CC=CC=C1)N1CCCC1	1617.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prolintane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9800000000-ef58d6bbf9f780c09a6c	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolintane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prolintane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane LC-ESI-QTOF , positive-QTOF	splash10-014i-0090000000-43d1d4ab8d8d5e242e89	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane LC-ESI-QTOF , positive-QTOF	splash10-0006-9110000000-fc7ecfa0d91d0392ac2c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane LC-ESI-QTOF , positive-QTOF	splash10-0006-9000000000-6a7ec50f8b3508a6c921	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane LC-ESI-QTOF , positive-QTOF	splash10-0006-9000000000-7d0488c7d5ecc747656e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane LC-ESI-QTOF , positive-QTOF	splash10-0006-9000000000-c84da7144a5b36a4a8a2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane 20V, Positive-QTOF	splash10-0006-9010000000-fc7ecfa0d91d0392ac2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane 20V, Positive-QTOF	splash10-0006-9110000000-fc7ecfa0d91d0392ac2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane 10V, Positive-QTOF	splash10-014i-0090000000-43d1d4ab8d8d5e242e89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane 30V, Positive-QTOF	splash10-0006-9000000000-6a7ec50f8b3508a6c921	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane 40V, Positive-QTOF	splash10-0006-9000000000-7d0488c7d5ecc747656e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Prolintane 50V, Positive-QTOF	splash10-0006-9000000000-c84da7144a5b36a4a8a2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 10V, Positive-QTOF	splash10-014i-0190000000-c582498d9d651bfc47ca	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 20V, Positive-QTOF	splash10-016s-4940000000-fe9736d0874d778c847f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 40V, Positive-QTOF	splash10-0006-9200000000-3adb82a3c986c5c9f0c0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 10V, Negative-QTOF	splash10-014i-0090000000-cb181935497e526da411	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 20V, Negative-QTOF	splash10-014i-2290000000-c004c906a346a0b1758d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 40V, Negative-QTOF	splash10-00di-9410000000-f66d0537911f66956d96	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 10V, Positive-QTOF	splash10-014i-2090000000-e94b849be81325c56b3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 20V, Positive-QTOF	splash10-0006-9100000000-b6c4c4d41b9eeddce2de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 40V, Positive-QTOF	splash10-0006-9500000000-b1201d153b79b28536ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 10V, Negative-QTOF	splash10-014i-0090000000-da8af7be98df940ee7c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 20V, Negative-QTOF	splash10-014i-3290000000-13260edb13eb436e043c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolintane 40V, Negative-QTOF	splash10-0006-9300000000-02aac5d0a0315d96e15c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13438

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prolintane

METLIN ID

Not Available

PubChem Compound

14592

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Prolintane (HMDB0041998)

MOL for HMDB0041998 (Prolintane)

3D MOL for HMDB0041998 (Prolintane)

3D SDF for HMDB0041998 (Prolintane)

3D-SDF for HMDB0041998 (Prolintane)

PDB for HMDB0041998 (Prolintane)

3D PDB for HMDB0041998 (Prolintane)

SMILES for HMDB0041998 (Prolintane)

INCHI for HMDB0041998 (Prolintane)

Structure for HMDB0041998 (Prolintane)

3D Structure for HMDB0041998 (Prolintane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra