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Showing NP-Card for 4-(Dimethylamino)azobenzene (NP0337561)

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Record Information
Version2.0
Created at2024-09-11 11:23:23 UTC
Updated at2024-09-11 11:23:23 UTC
NP-MRD IDNP0337561
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(Dimethylamino)azobenzene
Description4-(Dimethylamino)azobenzene, also known as dimethyl yellow or butter yellow, belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. 4-(Dimethylamino)azobenzene is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337561 (4-(Dimethylamino)azobenzene)


  Mrv0541 05061306232D          

 17 18  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
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3D MOL for NP0337561 (4-(Dimethylamino)azobenzene)

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3D SDF for NP0337561 (4-(Dimethylamino)azobenzene)

  Mrv0541 05061306232D          

 17 18  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1=CC=C(C=C1)\N=N/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15-

> <INCHI_KEY>
JCYPECIVGRXBMO-NXVVXOECSA-N

> <FORMULA>
C14H15N3

> <MOLECULAR_WEIGHT>
225.289

> <EXACT_MASS>
225.126597495

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.016170978848464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-4-[(Z)-2-phenyldiazen-1-yl]aniline

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.487183347999999

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.584110461818058

> <JCHEM_POLAR_SURFACE_AREA>
27.96

> <JCHEM_REFRACTIVITY>
74.80560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-4-[(Z)-2-phenyldiazen-1-yl]aniline

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337561 (4-(Dimethylamino)azobenzene)
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PDB for NP0337561 (4-(Dimethylamino)azobenzene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334   8.470   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   9.240   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8   10   13                                                       
CONECT    9   11   13                                                       
CONECT   10    8   14                                                       
CONECT   11    9   14                                                       
CONECT   12    6    7   15                                                  
CONECT   13    8    9   16                                                  
CONECT   14   10   11   17                                                  
CONECT   15   12   16                                                       
CONECT   16   13   15                                                       
CONECT   17    1    2   14                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0337561 (4-(Dimethylamino)azobenzene)
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SMILES for NP0337561 (4-(Dimethylamino)azobenzene)
CN(C)C1=CC=C(C=C1)\N=N/C1=CC=CC=C1
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INCHI for NP0337561 (4-(Dimethylamino)azobenzene)
InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15-
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Synonyms
ValueSource
4-(Dimethylamino)phenylazobenzeneHMDB
4-(N,N-Dimethylamino)azobenzeneHMDB
4-(Phenylazo)-N,N-dimethylanilineHMDB
Butter yellowHMDB
C.I. 11020HMDB
C.I. solvent yellow 2HMDB
Dimethyl yellowHMDB
Methyl yellowHMDB
N,N-Dimethyl-4-(phenylazo)anilineHMDB
N,N-Dimethyl-4-(phenylazo)benzenamine, 9ciHMDB
N,N-Dimethyl-p-(phenylazo)aniline, 8ciHMDB
p-DimethylaminoazobenzeneHMDB
Para-(dimethylamino)azobenzeneHMDB
Chemical FormulaC14H15N3
Average Mass225.2890 Da
Monoisotopic Mass225.12660 Da
IUPAC NameN,N-dimethyl-4-[(Z)-2-phenyldiazen-1-yl]aniline
Traditional NameN,N-dimethyl-4-[(Z)-2-phenyldiazen-1-yl]aniline
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC=C(C=C1)\N=N/C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15-
InChI KeyJCYPECIVGRXBMO-NXVVXOECSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzobenzenes  
Sub ClassNot Available
Direct ParentAzobenzenes  
Alternative Parents
Substituents
  • Azobenzene
    • 

  • Tertiary aliphatic/aromatic amine
    • 

  • Dialkylarylamine
    • 

  • Aniline or substituted anilines
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tertiary amine
    • 

  • Azo compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP4.63ALOGPS
logP4.49ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)3.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.96 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.81 m³·mol⁻¹ChemAxon
Polarizability25.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032141  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008867  
KNApSAcK IDNot Available
Chemspider ID10439353  
KEGG Compound IDC03764  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17903  
Good Scents IDNot Available
References
General ReferencesNot Available