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Showing NP-Card for n1-hydroxy-2-methylbenzene-1,3,5-triamine (NP0287571)

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Record Information
Version2.0
Created at2022-09-09 16:46:20 UTC
Updated at2022-09-09 16:46:20 UTC
NP-MRD IDNP0287571
Secondary Accession NumbersNone
Natural Product Identification
Common Namen1-hydroxy-2-methylbenzene-1,3,5-triamine
Description n1-hydroxy-2-methylbenzene-1,3,5-triamine is found in Apis cerana.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)

 
  Mrv1533006041518192D          
 
 11 11  0  0  0  0            999 V2000
   16.2260  -14.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2260  -15.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9428  -15.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6552  -15.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6552  -14.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9428  -13.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9438  -12.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3707  -13.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9438  -16.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5036  -13.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0787  -14.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  5  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9411    1.3990   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.6339    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.2128   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.6077   -0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    0.4439   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -0.9222    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -1.6881    0.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.5043    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.7259    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -1.3486    0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -2.2688   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    0.8137   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    1.3733    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    2.4352   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.1959    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    3.0848   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    0.8890   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -1.9584    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.9778   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -2.5634    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -1.1089    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -2.0227   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  9  2  0
  9 10  1  0
 10 11  1  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
 10 21  1  0
 11 22  1  0
  8 20  1  0
  7 18  1  0
  7 19  1  0
  5 17  1  0
  4 15  1  0
  4 16  1  0
M  END
Download

3D SDF for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)

 
  Mrv1533006041518192D          
 
 11 11  0  0  0  0            999 V2000
   16.2260  -14.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2260  -15.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9428  -15.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6552  -15.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6552  -14.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9428  -13.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9438  -12.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3707  -13.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9438  -16.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5036  -13.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0787  -14.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  5  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(NO)C=C(N)C=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3

> <INCHI_KEY>
DAAYGLKRMDTNSS-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O

> <MOLECULAR_WEIGHT>
153.185

> <EXACT_MASS>
153.090211986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.113966388159426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-hydroxy-2-methylbenzene-1,3,5-triamine

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.3370852060000002

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.317672754626017

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.30772810469858

> <JCHEM_PKA_STRONGEST_BASIC>
5.8954997573852905

> <JCHEM_POLAR_SURFACE_AREA>
84.3

> <JCHEM_REFRACTIVITY>
47.4872

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-hydroxy-2-methylbenzene-1,3,5-triamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)

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PDB for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      30.289 -26.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.289 -28.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.627 -28.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.956 -28.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.956 -26.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.627 -25.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.628 -24.234   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      34.292 -25.775   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      31.628 -30.393   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      28.940 -25.757   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      35.614 -26.543   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    9    4                                                  
CONECT    4    3    5                                                       
CONECT    5    8    4    6                                                  
CONECT    6    7    5    1                                                  
CONECT    7    6                                                            
CONECT    8    5   11                                                       
CONECT    9    3                                                            
CONECT   10    1                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)
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SMILES for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)
CC1=C(NO)C=C(N)C=C1N
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INCHI for NP0287571 (n1-hydroxy-2-methylbenzene-1,3,5-triamine)
InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11N3O
Average Mass153.1850 Da
Monoisotopic Mass153.09021 Da
IUPAC NameN1-hydroxy-2-methylbenzene-1,3,5-triamine
Traditional NameN1-hydroxy-2-methylbenzene-1,3,5-triamine
CAS Registry NumberNot Available
SMILES
CC1=C(NO)C=C(N)C=C1N
InChI Identifier
InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3
InChI KeyDAAYGLKRMDTNSS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-phenylhydroxylamines. These are hydroxylamines that are N-substituted with a phenyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassN-phenylhydroxylamines  
Sub ClassNot Available
Direct ParentN-phenylhydroxylamines  
Alternative Parents
Substituents
  • N-phenylhydroxylamine
    • 

  • 1-hydroxylamino, 4-unsubstituted benzenoid
    • 

  • 1-hydroxylamino, 2-unsubstituted benzenoid
    • 

  • Aniline or substituted anilines
    • 

  • Arylhydroxamate
    • 

  • Aminotoluene
    • 

  • Toluene
    • 

  • Monocyclic benzene moiety
    • 

  • N-organohydroxylamine
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.07ALOGPS
logP0.34ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)15.31ChemAxon
pKa (Strongest Basic)5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.49 m³·mol⁻¹ChemAxon
Polarizability16.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16399  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543226  
PDB IDNot Available
ChEBI ID19341  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]