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Showing NP-Card for 4-(2-aminoethyl)-2,6-dibromophenol (NP0211385)

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Record Information
Version2.0
Created at2022-09-05 09:39:05 UTC
Updated at2022-09-05 09:39:05 UTC
NP-MRD IDNP0211385
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(2-aminoethyl)-2,6-dibromophenol
Description4-(2-Aminoethyl)-2,6-dibromophenol belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. 4-(2-aminoethyl)-2,6-dibromophenol is found in Odonthalia corymbifera. 4-(2-Aminoethyl)-2,6-dibromophenol is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)


  Mrv1533004171520172D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   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
    0.7145    2.0625    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 Br  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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 Br  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
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
Download

3D MOL for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6704    0.3701   -0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    0.4052    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.2104   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.2009   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    0.8674   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341    0.8251   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358    2.2967   -0.9940 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -0.2269    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -0.2753    0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.2999    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -2.7977    1.4706 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.2841    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -0.0421   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    1.2858    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.1673    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    1.4446    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.2675   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    0.2533   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    1.6802   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.4830    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.1394    0.5235 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  9 20  1  0
 12 21  1  0
M  END
Download

3D SDF for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)


  Mrv1533004171520172D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   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
    0.7145    2.0625    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 Br  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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 Br  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
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9Br2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1-2,11H2

> <INCHI_KEY>
WRFLDHTYCUHHFK-UHFFFAOYSA-N

> <FORMULA>
C8H9Br2NO

> <MOLECULAR_WEIGHT>
294.974

> <EXACT_MASS>
292.90509

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
22.0455893337692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)-2,6-dibromophenol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.7133153312021177

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.97853780153739

> <JCHEM_PKA_STRONGEST_BASIC>
9.854318061833325

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
56.5129

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminoethyl)-2,6-dibromophenol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)

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PDB for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   4.620   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)
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SMILES for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)
NCCC1=CC(Br)=C(O)C(Br)=C1
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INCHI for NP0211385 (4-(2-aminoethyl)-2,6-dibromophenol)
InChI=1S/C8H9Br2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1-2,11H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H9Br2NO
Average Mass294.9740 Da
Monoisotopic Mass292.90509 Da
IUPAC Name4-(2-aminoethyl)-2,6-dibromophenol
Traditional Name4-(2-aminoethyl)-2,6-dibromophenol
CAS Registry NumberNot Available
SMILES
NCCC1=CC(Br)=C(O)C(Br)=C1
InChI Identifier
InChI=1S/C8H9Br2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1-2,11H2
InChI KeyWRFLDHTYCUHHFK-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
Odonthalia corymbiferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenethylamines  
Direct ParentPhenethylamines  
Alternative Parents
Substituents
  • Phenethylamine
    • 

  • 2-arylethylamine
    • 

  • 2-halophenol
    • 

  • 2-bromophenol
    • 

  • Bromobenzene
    • 

  • Aralkylamine
    • 

  • Halobenzene
    • 

  • Phenol
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Amine
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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
logP2.15ALOGPS
logP1.71ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.98ChemAxon
pKa (Strongest Basic)9.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.51 m³·mol⁻¹ChemAxon
Polarizability22.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11833313  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]