NP-MRD: Showing NP-Card for (3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine (NP0183383)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 22:16:33 UTC

Updated at

2022-09-03 22:16:33 UTC

NP-MRD ID

NP0183383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine

Description

Purealidine G 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. (3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine is found in Pseudoceratina purpurea. Based on a literature review very few articles have been published on purealidine G.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    6.8337    0.2510    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -0.9919    0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.7934    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -0.4338   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -0.1992   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    1.0813   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    1.4055   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    3.2300    0.1136 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    0.4211   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.8677   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.9325    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    1.5558    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.8896   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -0.3469   -0.0306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.5744   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762   -0.3920    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.8426   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -2.2292   -0.8955 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -1.1597   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566    0.6032   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    1.0325    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    0.0584    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3689   -1.6673   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -1.7837    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.0542    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.4781   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.3131   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    1.8991   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.0822    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    1.6187    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    2.5677    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    1.9071    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    1.6176   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.8828   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -2.3625    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.9029   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -1.8295    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6454   -0.8393    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8031   -0.9878   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7462    0.6547    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -2.1690   -0.9051 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
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  2  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
M  END


  Mrv1652309042200162D          

 19 19  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Br  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 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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 Br  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
  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC1=CC(Br)=C(OCCCN(C)C)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22Br2N2O/c1-17-6-5-11-9-12(15)14(13(16)10-11)19-8-4-7-18(2)3/h9-10,17H,4-8H2,1-3H3

> <INCHI_KEY>
PUVVRIHOYZBUTM-UHFFFAOYSA-N

> <FORMULA>
C14H22Br2N2O

> <MOLECULAR_WEIGHT>
394.151

> <EXACT_MASS>
392.009889

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83197527627123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine

> <JCHEM_LOGP>
3.278694097

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.067365257204202

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
88.65430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   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 Br   UNK     0       1.334   6.930   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    5                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂Br₂N₂O

Average Mass

394.1510 Da

Monoisotopic Mass

392.00989 Da

IUPAC Name

(3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine

Traditional Name

(3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine

CAS Registry Number

Not Available

SMILES

CNCCC1=CC(Br)=C(OCCCN(C)C)C(Br)=C1

InChI Identifier

InChI=1S/C14H22Br2N2O/c1-17-6-5-11-9-12(15)14(13(16)10-11)19-8-4-7-18(2)3/h9-10,17H,4-8H2,1-3H3

InChI Key

PUVVRIHOYZBUTM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoceratina purpurea	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Ether
Secondary aliphatic amine
Secondary amine
Organonitrogen compound
Organobromide
Organohalogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.28	ChemAxon
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.65 m³·mol⁻¹	ChemAxon
Polarizability	35.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34221103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine (NP0183383)

MOL for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

3D MOL for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

3D SDF for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

3D-SDF for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

PDB for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

3D PDB for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

SMILES for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

INCHI for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

Structure for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)

3D Structure for NP0183383 ((3-{2,6-dibromo-4-[2-(methylamino)ethyl]phenoxy}propyl)dimethylamine)