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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:54:09 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240275

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Terodiline

Description

Terodiline belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Terodiline is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

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

HMDB0240275
     RDKit          3D
Terodiline
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.9496    1.7275    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.2653    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.5217    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -0.4969   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.7991   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    1.4536    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    2.6664    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    3.2780   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.6482   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.4346   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.5961    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.3258    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -2.3815    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -3.6890    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -3.9495    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.8877    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.0207    0.7382 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.1870   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.5115   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -0.0293    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.9522   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    2.0344    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    2.3113    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    2.0701   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.1213   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.1788    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -1.5941    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.7819   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.9886    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    3.1765    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    4.2462   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1372   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.0056   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -0.3391    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -2.1940    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -4.4815    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -4.9671    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -3.1716    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -0.8613    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967    1.3739   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    1.7846   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    2.2639    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.9914    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.5242    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.5230    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -1.4060   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.6196   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.7821   -0.6355 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 10  5  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv1652306071803212D          

 22 23  0  0  0  0            999 V2000
    2.4750    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240275

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3

> <INCHI_KEY>
UISARWKNNNHPGI-UHFFFAOYSA-N

> <FORMULA>
C20H27N

> <MOLECULAR_WEIGHT>
281.443

> <EXACT_MASS>
281.214349873

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16919452953442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl(4,4-diphenylbutan-2-yl)amine

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.156182256999999

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.616508172758616

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
91.53000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terodiline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0240275
     RDKit          3D
Terodiline
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.9496    1.7275    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.2653    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.5217    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -0.4969   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.7991   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    1.4536    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    2.6664    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    3.2780   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.6482   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.4346   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.5961    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.3258    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -2.3815    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -3.6890    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -3.9495    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.8877    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.0207    0.7382 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.1870   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.5115   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -0.0293    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.9522   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    2.0344    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    2.3113    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    2.0701   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.1213   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.1788    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -1.5941    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.7819   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.9886    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    3.1765    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    4.2462   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1372   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.0056   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -0.3391    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -2.1940    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -4.4815    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -4.9671    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -3.1716    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -0.8613    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967    1.3739   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    1.7846   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    2.2639    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.9914    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.5242    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.5230    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -1.4060   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.6196   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.7821   -0.6355 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 10  5  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  N   UNK     0       4.620   2.310   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.954   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.621  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.621   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.288   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.621  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.955   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.288   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.287  -5.390   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.793   1.833   0.000  0.00  0.00           H+0
CONECT    1    2    4   22                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    5                                                       
CONECT    4    1    9   10   11                                             
CONECT    5    3    7    8                                                  
CONECT    6    2                                                            
CONECT    7    5   12   14                                                  
CONECT    8    5   13   15                                                  
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    7   16                                                       
CONECT   13    8   17                                                       
CONECT   14    7   18                                                       
CONECT   15    8   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   20                                                       
CONECT   19   15   21                                                       
CONECT   20   16   18                                                       
CONECT   21   17   19                                                       
CONECT   22    1                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0240275
HETATM    1  C1  UNL     1       0.950   1.728   0.004  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.180   0.265   0.150  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.035  -0.522   0.678  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.192  -0.497  -0.160  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.863   0.799  -0.353  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.505   1.454   0.714  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.144   2.666   0.558  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.166   3.278  -0.678  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.543   2.648  -1.731  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.904   1.435  -1.579  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.152  -1.596   0.075  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.495  -1.326   0.127  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.365  -2.382   0.316  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.918  -3.689   0.454  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.559  -3.949   0.401  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.693  -2.888   0.209  1.00  0.00           C  
HETATM   17  N1  UNL     1       2.448   0.021   0.738  1.00  0.00           N  
HETATM   18  C17 UNL     1       3.612   0.187  -0.038  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.873   1.511  -0.660  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.806  -0.029   0.927  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.749  -0.952  -1.063  1.00  0.00           C  
HETATM   22  H1  UNL     1       0.076   2.034   0.639  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.837   2.311   0.422  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.814   2.070  -1.016  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.246  -0.121  -0.970  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.213  -0.179   1.726  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.376  -1.594   0.848  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.808  -0.782  -1.250  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.500   0.989   1.684  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.632   3.177   1.390  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.656   4.246  -0.844  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.556   3.137  -2.722  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.436   1.006  -2.459  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.937  -0.339   0.029  1.00  0.00           H  
HETATM   35  H14 UNL     1      -5.420  -2.194   0.355  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.641  -4.482   0.599  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.223  -4.967   0.520  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.641  -3.172   0.169  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.507  -0.861   1.278  1.00  0.00           H  
HETATM   40  H19 UNL     1       4.897   1.374  -1.180  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.127   1.785  -1.430  1.00  0.00           H  
HETATM   42  H21 UNL     1       4.095   2.264   0.096  1.00  0.00           H  
HETATM   43  H22 UNL     1       5.178   0.991   1.189  1.00  0.00           H  
HETATM   44  H23 UNL     1       5.603  -0.524   0.346  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.498  -0.523   1.846  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.731  -1.406  -1.216  1.00  0.00           H  
HETATM   47  H26 UNL     1       4.158  -0.620  -2.023  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.367  -1.782  -0.635  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   17   25
CONECT    3    4   26   27
CONECT    4    5   11   28
CONECT    5    6    6   10
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   33
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   38
CONECT   17   18   39
CONECT   18   19   20   21
CONECT   19   40   41   42
CONECT   20   43   44   45
CONECT   21   46   47   48
END

HMDB0240275
     RDKit          3D
Terodiline
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.9496    1.7275    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.2653    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.5217    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -0.4969   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.7991   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    1.4536    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    2.6664    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    3.2780   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.6482   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.4346   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.5961    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.3258    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -2.3815    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -3.6890    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -3.9495    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.8877    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.0207    0.7382 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.1870   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.5115   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -0.0293    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494   -0.9522   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    2.0344    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370    2.3113    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    2.0701   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.1213   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.1788    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -1.5941    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.7819   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.9886    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    3.1765    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    4.2462   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1372   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.0056   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370   -0.3391    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202   -2.1940    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -4.4815    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -4.9671    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -3.1716    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -0.8613    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967    1.3739   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    1.7846   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    2.2639    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.9914    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.5242    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.5230    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -1.4060   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.6196   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.7821   -0.6355 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 10  5  1  0
 16 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tert-butyl-1-methyl-3,3-diphenylpropylamine	HMDB
N-Tert-butyl-3,3-diphenyl-1-methylpropylamine	HMDB
Terodiline hydrochloride	HMDB

Chemical Formula

C₂₀H₂₇N

Average Molecular Weight

281.443

Monoisotopic Molecular Weight

281.214349873

IUPAC Name

tert-butyl(4,4-diphenylbutan-2-yl)amine

Traditional Name

terodiline

CAS Registry Number

Not Available

SMILES

[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C

InChI Identifier

InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3

InChI Key

UISARWKNNNHPGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.43	ALOGPS
logP	5.16	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	10.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.53 m³·mol⁻¹	ChemAxon
Polarizability	34.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M-H]-	178.708	31661259
AllCCS	[M+H]+	169.398	31661259
DeepCCS	[M+H]+	174.402	30932474
DeepCCS	[M-H]-	172.044	30932474
DeepCCS	[M-2H]-	205.802	30932474
DeepCCS	[M+Na]+	181.115	30932474
AllCCS	[M+H]+	169.4	32859911
AllCCS	[M+H-H2O]+	165.9	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.5	32859911
AllCCS	[M-H]-	178.7	32859911
AllCCS	[M+Na-2H]-	178.7	32859911
AllCCS	[M+HCOO]-	178.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Terodiline	[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C	2536.1	Standard polar	33892256
Terodiline	[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C	1913.5	Standard non polar	33892256
Terodiline	[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C	1932.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Terodiline,1TMS,isomer #1	CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C	2135.9	Semi standard non polar	33892256
Terodiline,1TMS,isomer #1	CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C	2199.9	Standard non polar	33892256
Terodiline,1TMS,isomer #1	CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C	2586.1	Standard polar	33892256
Terodiline,1TBDMS,isomer #1	CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C(C)(C)C	2423.5	Semi standard non polar	33892256
Terodiline,1TBDMS,isomer #1	CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C(C)(C)C	2421.0	Standard non polar	33892256
Terodiline,1TBDMS,isomer #1	CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C(C)(C)C	2638.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Terodiline GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-9880000000-7df6f2e45a48e46ef9ac	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Terodiline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Terodiline 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 10V, Positive-QTOF	splash10-001i-0090000000-86863c96b5fefce8d615	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 20V, Positive-QTOF	splash10-0a7i-2290000000-2decdc1290cdc3e90263	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 40V, Positive-QTOF	splash10-066r-5930000000-eff9ec45e9c2af2cd7e6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 10V, Negative-QTOF	splash10-001i-0090000000-a9dae86dc356d677bf45	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 20V, Negative-QTOF	splash10-001i-2190000000-11ce592aaa83c2dc74d1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 40V, Negative-QTOF	splash10-00di-9220000000-be5adb8bbfb6bb20d6e7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 10V, Positive-QTOF	splash10-001i-0490000000-278e3975bca3663eb344	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 20V, Positive-QTOF	splash10-001i-4940000000-799b9e6df81f19b48529	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 40V, Positive-QTOF	splash10-067i-5900000000-5adac6dc004916a8f687	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 10V, Negative-QTOF	splash10-001i-0090000000-6c15ab025146bad572c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 20V, Negative-QTOF	splash10-001i-1690000000-ff226d94e22dac84d643	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Terodiline 40V, Negative-QTOF	splash10-0fb9-3920000000-458e31470684534eac63	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

DB13725

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Terodiline

METLIN ID

Not Available

PubChem Compound

23480

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 Terodiline (HMDB0240275)

MOL for HMDB0240275 (Terodiline)

3D MOL for HMDB0240275 (Terodiline)

3D SDF for HMDB0240275 (Terodiline)

3D-SDF for HMDB0240275 (Terodiline)

PDB for HMDB0240275 (Terodiline)

3D PDB for HMDB0240275 (Terodiline)

SMILES for HMDB0240275 (Terodiline)

INCHI for HMDB0240275 (Terodiline)

Structure for HMDB0240275 (Terodiline)

3D Structure for HMDB0240275 (Terodiline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra