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Showing NP-Card for 2-methoxy-5-[2-(methylamino)ethyl]phenol (NP0311889)

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Record Information
Version2.0
Created at2022-09-11 08:11:56 UTC
Updated at2022-09-11 08:11:56 UTC
NP-MRD IDNP0311889
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methoxy-5-[2-(methylamino)ethyl]phenol
DescriptionSCHEMBL9608847 belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-methoxy-5-[2-(methylamino)ethyl]phenol is found in Vachellia rigidula. Based on a literature review very few articles have been published on SCHEMBL9608847.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)


  Mrv1652309112210112D          

 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 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
    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
    1.4289   -1.6500    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
   -0.7145   -0.4125    0.0000 O   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  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  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
M  END
Download

3D MOL for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.3414    0.5107    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -0.7085    0.9449 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -0.6195    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   -0.0860   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -0.0525   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.0392   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    1.0617   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -0.0512   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -0.0610   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    1.0287   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -1.1643   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -2.2853   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -1.1599   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.1045    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.1088    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    0.2020    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -1.2958    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    0.0597    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -1.5996    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.6975   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.9563   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.9188    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    1.9402    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8036    0.7525   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    1.8794   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4167    1.3494    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -3.1094   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -2.0214   -1.3787 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  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
M  END
Download

3D SDF for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)


  Mrv1652309112210112D          

 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 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
    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
    1.4289   -1.6500    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
   -0.7145   -0.4125    0.0000 O   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  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  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC1=CC=C(OC)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-11-6-5-8-3-4-10(13-2)9(12)7-8/h3-4,7,11-12H,5-6H2,1-2H3

> <INCHI_KEY>
RXFHZXFNOINZJF-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.423725806023374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-[2-(methylamino)ethyl]phenol

> <JCHEM_LOGP>
0.7348311136147418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.658630708762109

> <JCHEM_PKA_STRONGEST_BASIC>
10.438478635076157

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
52.5051

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-[2-(methylamino)ethyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)

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PDB for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         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  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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+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       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                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)
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SMILES for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)
CNCCC1=CC=C(OC)C(O)=C1
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INCHI for NP0311889 (2-methoxy-5-[2-(methylamino)ethyl]phenol)
InChI=1S/C10H15NO2/c1-11-6-5-8-3-4-10(13-2)9(12)7-8/h3-4,7,11-12H,5-6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H15NO2
Average Mass181.2350 Da
Monoisotopic Mass181.11028 Da
IUPAC Name2-methoxy-5-[2-(methylamino)ethyl]phenol
Traditional Name2-methoxy-5-[2-(methylamino)ethyl]phenol
CAS Registry NumberNot Available
SMILES
CNCCC1=CC=C(OC)C(O)=C1
InChI Identifier
InChI=1S/C10H15NO2/c1-11-6-5-8-3-4-10(13-2)9(12)7-8/h3-4,7,11-12H,5-6H2,1-2H3
InChI KeyRXFHZXFNOINZJF-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
Vachellia rigidulaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Phenethylamine
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Aralkylamine
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary aliphatic amine
    • 

  • Ether
    • 

  • Secondary amine
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP0.73ChemAxon
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)10.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.51 m³·mol⁻¹ChemAxon
Polarizability20.42 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 ID26486194  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound64868996  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]