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Showing NP-Card for 4-(2-methoxyethyl)-n,n-dimethylaniline (NP0321994)

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Record Information
Version2.0
Created at2022-09-12 00:30:05 UTC
Updated at2022-09-12 00:30:05 UTC
NP-MRD IDNP0321994
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(2-methoxyethyl)-n,n-dimethylaniline
Description4-(2-Methoxyethyl)-N,N-dimethylaniline belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. 4-(2-methoxyethyl)-n,n-dimethylaniline is found in Zanthoxylum nitidum. 4-(2-Methoxyethyl)-N,N-dimethylaniline is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)


  Mrv1533004161519212D          

 13 13  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 O   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
    0.7145   -0.4125    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.8936    0.6466   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -0.1288   -0.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.4402    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -0.4108    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.3619    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    0.6216    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    0.6805    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -0.2175    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.1427   -0.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -1.0570   -1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.9080    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915   -1.1958   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.2826    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    0.2659   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.7093   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    0.5762   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.4740    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.3361    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.0036    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.4211    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    1.3667    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    1.4568    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -2.0852   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.6370   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -1.1185   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    1.8758   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860    0.8552   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    0.8258    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.9131   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -2.0701   -0.3453 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  2  0
  8 12  1  0
 12 13  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 12 29  1  0
 13 30  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
M  END
Download

3D SDF for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)


  Mrv1533004161519212D          

 13 13  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 O   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
    0.7145   -0.4125    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCCC1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-12(2)11-6-4-10(5-7-11)8-9-13-3/h4-7H,8-9H2,1-3H3

> <INCHI_KEY>
XHLATKPATPEGFC-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.263

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.697344243406697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methoxyethyl)-N,N-dimethylaniline

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.245727616

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.213856113656663

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
56.8087

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-methoxyethyl)-N,N-dimethylaniline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)

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PDB for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -3.080   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)
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SMILES for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)
COCCC1=CC=C(C=C1)N(C)C
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INCHI for NP0321994 (4-(2-methoxyethyl)-n,n-dimethylaniline)
InChI=1S/C11H17NO/c1-12(2)11-6-4-10(5-7-11)8-9-13-3/h4-7H,8-9H2,1-3H3
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SynonymsNot Available
Chemical FormulaC11H17NO
Average Mass179.2630 Da
Monoisotopic Mass179.13101 Da
IUPAC Name4-(2-methoxyethyl)-N,N-dimethylaniline
Traditional Name4-(2-methoxyethyl)-N,N-dimethylaniline
CAS Registry NumberNot Available
SMILES
COCCC1=CC=C(C=C1)N(C)C
InChI Identifier
InChI=1S/C11H17NO/c1-12(2)11-6-4-10(5-7-11)8-9-13-3/h4-7H,8-9H2,1-3H3
InChI KeyXHLATKPATPEGFC-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
Zanthoxylum nitidumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentDialkylarylamines  
Alternative Parents
Substituents
  • Aniline or substituted anilines
    • 

  • Dialkylarylamine
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP2.47ALOGPS
logP2.25ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)5.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.81 m³·mol⁻¹ChemAxon
Polarizability21.7 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 Compound68899768  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]