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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:52:10 UTC

Update Date

2021-09-26 23:17:45 UTC

HMDB ID

HMDB0259905

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline

Description

8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline, also known as WR 225448 fumarate, belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review very few articles have been published on 8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-((4-amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309122100522D          

 31 33  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0259905
     RDKit          3D
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylpheno...
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.0475    3.1008   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.0765   -0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.8169    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    0.3834   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.8767    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.2660    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.8931   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7571   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    0.4880   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.4475   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    1.1573    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -0.0649    1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.7413    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.9830    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -3.9019    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.5648    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -2.2896    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.9071    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -1.3559    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.0879    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.3649    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    0.6552    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.5410   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    0.8537   -2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    1.2940   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.4132   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263    1.9089    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    1.6513    1.4647 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201    3.2838   -0.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    1.2464   -0.4883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    1.1016    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    3.4293   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    4.0309   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.9193   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.1185   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -2.0651    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -1.3226   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.8502   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.3752   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.7646   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    0.8860   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.4045   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    2.5129   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.5503    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    1.1987    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    2.0130    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.1377    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.6563    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -4.9179    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -4.2681    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.9781    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.0365    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -2.7582    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    0.1895   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    0.7620   -3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3312    1.5491   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    1.1964    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
 20  3  1  0
 31 22  1  0
 19 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 31 57  1  0
M  END

  Mrv1652309122100522D          

 31 33  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259905

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2=CC=CC(=C2)C(F)(F)F)C2=C(C)C=CN=C2C(NC(C)CCCN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26F3N3O2/c1-14-9-11-28-21-18(29-15(2)6-5-10-27)13-19(30-3)22(20(14)21)31-17-8-4-7-16(12-17)23(24,25)26/h4,7-9,11-13,15,29H,5-6,10,27H2,1-3H3

> <INCHI_KEY>
NFJRZYIWFZYFNU-UHFFFAOYSA-N

> <FORMULA>
C23H26F3N3O2

> <MOLECULAR_WEIGHT>
433.475

> <EXACT_MASS>
433.197711578

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.29345445035066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-{6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.534478013

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.505511470326212

> <JCHEM_PKA_STRONGEST_BASIC>
10.203767260468544

> <JCHEM_POLAR_SURFACE_AREA>
69.4

> <JCHEM_REFRACTIVITY>
115.77060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-{6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259905
     RDKit          3D
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylpheno...
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.0475    3.1008   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.0765   -0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.8169    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    0.3834   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.8767    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.2660    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.8931   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7571   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    0.4880   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.4475   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    1.1573    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -0.0649    1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.7413    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.9830    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -3.9019    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.5648    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -2.2896    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.9071    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -1.3559    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.0879    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.3649    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    0.6552    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.5410   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    0.8537   -2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    1.2940   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.4132   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263    1.9089    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    1.6513    1.4647 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201    3.2838   -0.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    1.2464   -0.4883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    1.1016    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    3.4293   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    4.0309   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.9193   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.1185   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -2.0651    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -1.3226   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.8502   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.3752   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.7646   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    0.8860   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.4045   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    2.5129   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.5503    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    1.1987    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    2.0130    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.1377    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.6563    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -4.9179    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -4.2681    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.9781    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.0365    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -2.7582    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    0.1895   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    0.7620   -3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3312    1.5491   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    1.1964    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
 20  3  1  0
 31 22  1  0
 19 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0      -8.002  -1.540   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      -5.898  -2.104   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0      -7.438   0.564   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    7   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    5   20                                                       
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0259905
HETATM    1  C1  UNL     1       0.047   3.101  -0.689  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.687   2.076  -0.132  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.250   0.817   0.143  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.030   0.383  -0.099  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.463  -0.877   0.187  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.816  -1.266   0.072  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.890  -0.893  -0.721  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.850  -1.757  -2.048  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.183   0.488  -1.106  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.439   1.447  -0.003  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.623   1.157   0.883  1.00  0.00           C  
HETATM   12  N2  UNL     1       5.527  -0.065   1.619  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.511  -1.741   0.750  1.00  0.00           C  
HETATM   14  N3  UNL     1       0.935  -2.983   0.995  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.092  -3.902   1.507  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.209  -3.565   1.776  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.700  -2.290   1.542  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.088  -1.907   1.846  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.795  -1.356   1.008  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.186  -0.088   0.714  1.00  0.00           C  
HETATM   21  O2  UNL     1      -2.446   0.365   0.958  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.436   0.655   0.043  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.276   0.541  -1.313  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.293   0.854  -2.201  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.521   1.294  -1.750  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.699   1.413  -0.383  1.00  0.00           C  
HETATM   27  C22 UNL     1      -7.026   1.909   0.083  1.00  0.00           C  
HETATM   28  F1  UNL     1      -7.106   1.651   1.465  1.00  0.00           F  
HETATM   29  F2  UNL     1      -7.120   3.284  -0.038  1.00  0.00           F  
HETATM   30  F3  UNL     1      -8.063   1.246  -0.488  1.00  0.00           F  
HETATM   31  C23 UNL     1      -4.687   1.102   0.486  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.356   3.429  -1.713  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.025   4.031  -0.026  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.105   2.919  -0.866  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.677   1.118  -0.542  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.053  -2.065   0.828  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.854  -1.323  -0.252  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.878  -1.850  -2.452  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.140  -1.375  -2.757  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.590  -2.765  -1.638  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.459   0.886  -1.865  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.168   0.404  -1.762  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.573   2.513  -0.385  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.553   1.550   0.713  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.542   1.199   0.238  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.705   2.013   1.622  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.460   0.138   2.643  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.346  -0.656   1.459  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.463  -4.918   1.704  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.936  -4.268   2.176  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.798  -1.978   1.001  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.217  -1.036   2.508  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.464  -2.758   2.520  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.307   0.189  -1.697  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.140   0.762  -3.249  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.331   1.549  -2.427  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.809   1.196   1.561  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   35
CONECT    5    6   13   13
CONECT    6    7   36
CONECT    7    8    9   37
CONECT    8   38   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   47   48
CONECT   13   14   19
CONECT   14   15   15
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   19
CONECT   18   51   52   53
CONECT   19   20   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   23   31
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26   56
CONECT   26   27   31   31
CONECT   27   28   29   30
CONECT   31   57
END

HMDB0259905
     RDKit          3D
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylpheno...
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.0475    3.1008   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.0765   -0.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    0.8169    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    0.3834   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -0.8767    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.2660    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.8931   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7571   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    0.4880   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.4475   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    1.1573    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -0.0649    1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -1.7413    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -2.9830    0.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -3.9019    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.5648    1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002   -2.2896    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -1.9071    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -1.3559    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.0879    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.3649    0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4360    0.6552    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.5410   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    0.8537   -2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    1.2940   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990    1.4132   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263    1.9089    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1062    1.6513    1.4647 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1201    3.2838   -0.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627    1.2464   -0.4883 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    1.1016    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    3.4293   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    4.0309   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.9193   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    1.1185   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -2.0651    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -1.3226   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.8502   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -1.3752   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.7646   -1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    0.8860   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.4045   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    2.5129   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.5503    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    1.1987    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051    2.0130    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.1377    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.6563    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -4.9179    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -4.2681    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -1.9781    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.0365    2.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -2.7582    2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    0.1895   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    0.7620   -3.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3312    1.5491   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    1.1964    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  2  0
 20  3  1  0
 31 22  1  0
 19 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 31 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
WR 225448 Fumarate	HMDB

Chemical Formula

C₂₃H₂₆F₃N₃O₂

Average Molecular Weight

433.475

Monoisotopic Molecular Weight

433.197711578

IUPAC Name

N4-{6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine

Traditional Name

N4-{6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC=CC(=C2)C(F)(F)F)C2=C(C)C=CN=C2C(NC(C)CCCN)=C1

InChI Identifier

InChI=1S/C23H26F3N3O2/c1-14-9-11-28-21-18(29-15(2)6-5-10-27)13-19(30-3)22(20(14)21)31-17-8-4-7-16(12-17)23(24,25)26/h4,7-9,11-13,15,29H,5-6,10,27H2,1-3H3

InChI Key

NFJRZYIWFZYFNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Diaryl ether
Trifluoromethylbenzene
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Methylpyridine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Secondary amine
Azacycle
Ether
Alkyl halide
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Alkyl fluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	4.91	ALOGPS
logP	4.53	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	17.51	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.4 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.77 m³·mol⁻¹	ChemAxon
Polarizability	44.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	204.251	32859911
AllCCS	[M+H-H2O]+	201.947	32859911
AllCCS	[M+Na]+	206.97	32859911
AllCCS	[M+NH4]+	206.366	32859911
AllCCS	[M-H]-	202.149	32859911
AllCCS	[M+Na-2H]-	202.43	32859911
AllCCS	[M+HCOO]-	202.89	32859911
DeepCCS	[M+H]+	202.182	30932474
DeepCCS	[M-H]-	199.824	30932474
DeepCCS	[M-2H]-	233.051	30932474
DeepCCS	[M+Na]+	208.28	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline	COC1=C(OC2=CC=CC(=C2)C(F)(F)F)C2=C(C)C=CN=C2C(NC(C)CCCN)=C1	3633.9	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline	COC1=C(OC2=CC=CC(=C2)C(F)(F)F)C2=C(C)C=CN=C2C(NC(C)CCCN)=C1	3030.3	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline	COC1=C(OC2=CC=CC(=C2)C(F)(F)F)C2=C(C)C=CN=C2C(NC(C)CCCN)=C1	2995.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3041.3	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3016.7	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3870.6	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	2893.6	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	2942.9	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3811.1	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	2958.4	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3029.7	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3489.5	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3175.9	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3130.6	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3770.7	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,3TMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3153.5	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,3TMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3133.7	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,3TMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3426.3	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TBDMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3218.1	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TBDMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3164.6	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TBDMS,isomer #1	COC1=CC(NC(C)CCCN[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3922.8	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TBDMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3084.8	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TBDMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3127.7	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,1TBDMS,isomer #2	COC1=CC(N(C(C)CCCN)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3859.2	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TBDMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3339.9	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TBDMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3351.2	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TBDMS,isomer #1	COC1=CC(N(C(C)CCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3651.8	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TBDMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3575.8	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TBDMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3433.8	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,2TBDMS,isomer #2	COC1=CC(NC(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3861.7	Standard polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,3TBDMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3747.8	Semi standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,3TBDMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3598.0	Standard non polar	33892256
8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline,3TBDMS,isomer #1	COC1=CC(N(C(C)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=CC=C(C)C2=C1OC1=CC=CC(C(F)(F)F)=C1	3608.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-9327600000-aef0043a4f630ae7de99	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

401796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

456317

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline (HMDB0259905)

MOL for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

3D MOL for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

3D SDF for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

3D-SDF for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

PDB for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

3D PDB for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

SMILES for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

INCHI for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

Structure for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

3D Structure for HMDB0259905 (8-((4-Amino-1-methylbutyl)amino)-6-methoxy-4-methyl-5-(3-trifluoromethylphenoxy)quinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra