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Showing NP-Card for 2-(3,5-diiodo-4-methoxyphenyl)ethanamine (NP0293030)

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Record Information
Version2.0
Created at2022-09-10 00:50:01 UTC
Updated at2022-09-10 00:50:02 UTC
NP-MRD IDNP0293030
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(3,5-diiodo-4-methoxyphenyl)ethanamine
Description2-(3,5-Diiodo-4-methoxyphenyl)ethan-1-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. 2-(3,5-Diiodo-4-methoxyphenyl)ethan-1-amine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)


  Mrv0541 04121514022D          

 13 13  0  0  0  0            999 V2000
    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 O   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 I   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   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 I   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.2030    0.0525    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    0.0315   -0.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.0852   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -1.3220   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -3.0853   -0.6734 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -1.3755    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -0.2331    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -0.2708    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.2440   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    0.9207   -1.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.9997    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    1.0516   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    2.9196   -0.4168 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    0.3080   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -0.9617    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.7708    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.3359    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -1.1954    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.6200    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -1.1348   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.2611   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.8036   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    1.0833   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.9435    0.3116 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)


  Mrv0541 04121514022D          

 13 13  0  0  0  0            999 V2000
    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 O   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 I   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   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 I   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(I)C=C(CCN)C=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C9H11I2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2-3,12H2,1H3

> <INCHI_KEY>
FMEFEHVSTRVSMO-UHFFFAOYSA-N

> <FORMULA>
C9H11I2NO

> <MOLECULAR_WEIGHT>
403.002

> <EXACT_MASS>
402.893

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
28.07825844442666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-diiodo-4-methoxyphenyl)ethan-1-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.0878931480000005

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.781685042980506

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
72.4746

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-diiodo-4-methoxyphenyl)ethanamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)

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PDB for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)
HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  I   UNK     0       4.001   2.310   0.000  0.00  0.00           I+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  I   UNK     0      -1.334   2.310   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)
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SMILES for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)
COC1=C(I)C=C(CCN)C=C1I
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INCHI for NP0293030 (2-(3,5-diiodo-4-methoxyphenyl)ethanamine)
InChI=1S/C9H11I2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2-3,12H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H11I2NO
Average Mass403.0020 Da
Monoisotopic Mass402.89300 Da
IUPAC Name2-(3,5-diiodo-4-methoxyphenyl)ethan-1-amine
Traditional Name2-(3,5-diiodo-4-methoxyphenyl)ethanamine
CAS Registry NumberNot Available
SMILES
COC1=C(I)C=C(CCN)C=C1I
InChI Identifier
InChI=1S/C9H11I2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2-3,12H2,1H3
InChI KeyFMEFEHVSTRVSMO-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 OriginNot Available
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
    • 

  • 2-arylethylamine
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Aralkylamine
    • 

  • Halobenzene
    • 

  • Iodobenzene
    • 

  • Aryl halide
    • 

  • Aryl iodide
    • 

  • Ether
    • 

  • Organoiodide
    • 

  • Organohalogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organonitrogen 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
logP3.18ALOGPS
logP3.09ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)9.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.25 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity72.47 m³·mol⁻¹ChemAxon
Polarizability28.08 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 Compound13746152  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]