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Showing NP-Card for methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine (NP0303165)

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Record Information
Version2.0
Created at2022-09-10 17:16:44 UTC
Updated at2022-09-10 17:16:44 UTC
NP-MRD IDNP0303165
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine
DescriptionMethyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine 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. methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine is found in Amathia convoluta. Methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)


  Mrv1533004241513062D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434    1.2375    0.0000 Br  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
    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 Br  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 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
    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 Br  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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -4.1186    0.6673    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.0619   -0.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092    0.2462   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    0.5054    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -0.2820    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.6251    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -2.5365    1.0244 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -2.3122    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.6793   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -2.6578   -0.3410 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.3359   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.3019   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    0.8887    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.3377   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.1985   -0.7750 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8922    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240   -0.3966    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422    1.3168    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    2.0656   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -0.8274   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    0.4471   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.6052    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    0.3202    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -3.3654    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531    1.6357   -0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    0.1225    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.4053    0.7963 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  8 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END
Download

3D SDF for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)


  Mrv1533004241513062D          

 15 15  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434    1.2375    0.0000 Br  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
    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 Br  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 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
    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 Br  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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC1=C(Br)C=C(Br)C(OC)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C10H12Br3NO/c1-14-4-3-6-7(11)5-8(12)10(15-2)9(6)13/h5,14H,3-4H2,1-2H3

> <INCHI_KEY>
PVBUUBRHBMVTOK-UHFFFAOYSA-N

> <FORMULA>
C10H12Br3NO

> <MOLECULAR_WEIGHT>
401.924

> <EXACT_MASS>
398.846903

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
29.17148070952687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.968842461

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.814967791839198

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
73.3926

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)

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PDB for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       4.001   2.310   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    5   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)
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SMILES for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)
CNCCC1=C(Br)C=C(Br)C(OC)=C1Br
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INCHI for NP0303165 (methyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine)
InChI=1S/C10H12Br3NO/c1-14-4-3-6-7(11)5-8(12)10(15-2)9(6)13/h5,14H,3-4H2,1-2H3
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SynonymsNot Available
Chemical FormulaC10H12Br3NO
Average Mass401.9240 Da
Monoisotopic Mass398.84690 Da
IUPAC Namemethyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine
Traditional Namemethyl[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]amine
CAS Registry NumberNot Available
SMILES
CNCCC1=C(Br)C=C(Br)C(OC)=C1Br
InChI Identifier
InChI=1S/C10H12Br3NO/c1-14-4-3-6-7(11)5-8(12)10(15-2)9(6)13/h5,14H,3-4H2,1-2H3
InChI KeyPVBUUBRHBMVTOK-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
Amathia convolutaLOTUS 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
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Aralkylamine
    • 

  • Bromobenzene
    • 

  • Halobenzene
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organohalogen compound
    • 

  • Organobromide
    • 

  • 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
logP3.81ALOGPS
logP3.97ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.39 m³·mol⁻¹ChemAxon
Polarizability29.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 Compound10092471  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]