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Showing NP-Card for N-Methylphenylethanolamine (NP0334688)

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Record Information
Version2.0
Created at2024-09-10 19:31:51 UTC
Updated at2024-09-10 19:31:52 UTC
NP-MRD IDNP0334688
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Methylphenylethanolamine
DescriptionN-methylphenylethanolamine is also known as (+-)-halostachine. N-methylphenylethanolamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. N-Methylphenylethanolamine was first documented in 1980 (PMID: 6775642). Based on a literature review a small amount of articles have been published on N-methylphenylethanolamine (PMID: 36561332) (PMID: 33458487) (PMID: 6435178).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334688 (N-Methylphenylethanolamine)


  Mrv2104 05252322042D          

 11 11  0  0  0  0            999 V2000
    0.3266    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    1.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for NP0334688 (N-Methylphenylethanolamine)

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3D SDF for NP0334688 (N-Methylphenylethanolamine)

  Mrv2104 05252322042D          

 11 11  0  0  0  0            999 V2000
    0.3266    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    1.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3

> <INCHI_KEY>
ZCTYHONEGJTYQV-UHFFFAOYNA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.209

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00592012395706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)-1-phenylethan-1-ol

> <JCHEM_LOGP>
0.9012597036666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.121327899503141

> <JCHEM_PKA_STRONGEST_BASIC>
9.434562222633247

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
45.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-halostachine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334688 (N-Methylphenylethanolamine)
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PDB for NP0334688 (N-Methylphenylethanolamine)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       0.610   0.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.732   0.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.616  -1.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.944   0.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.066   0.071   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.738   2.381   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.944  -2.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.279   0.077   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.401   0.828   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.279  -1.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.729   0.058   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    4   10                                                       
CONECT    9    5   11                                                       
CONECT   10    7    8                                                       
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0334688 (N-Methylphenylethanolamine)
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SMILES for NP0334688 (N-Methylphenylethanolamine)
CNCC(O)C1=CC=CC=C1
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INCHI for NP0334688 (N-Methylphenylethanolamine)
InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
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View in JSmol
Synonyms
ValueSource
(+-)-alpha-((Methylamino)methyl)benzenemethanolChEBI
(+-)-HalostachineChEBI
(+-)-a-((Methylamino)methyl)benzenemethanolGenerator
(+-)-Α-((methylamino)methyl)benzenemethanolGenerator
Chemical FormulaC9H13NO
Average Mass151.2090 Da
Monoisotopic Mass151.09971 Da
IUPAC Name2-(methylamino)-1-phenylethan-1-ol
Traditional Name(+-)-halostachine
CAS Registry NumberNot Available
SMILES
CNCC(O)C1=CC=CC=C1
InChI Identifier
InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChI KeyZCTYHONEGJTYQV-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.9ChemAxon
pKa (Strongest Acidic)14.12ChemAxon
pKa (Strongest Basic)9.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.27 m³·mol⁻¹ChemAxon
Polarizability17.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 IDN-METHYLPHENYLETHANOLAMINE  
BiGG IDNot Available
Wikipedia LinkHalostachine  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID16913  
Good Scents IDNot Available
References
General References
  1. Alanazi WA, Alhamami HN, Alshamrani AA, Alqahtani F, Alshammari A, Alhazzani K, Alswayyed M: Valsartan prevents gefitinib-induced lung inflammation, oxidative stress, and alteration of plasma metabolites in rats. Saudi J Biol Sci. 2023 Feb;30(2):103522. doi: 10.1016/j.sjbs.2022.103522. Epub  2022 Dec 1. [PubMed:36561332  ] 
  2. Geng C, Cui C, Wang C, Lu S, Zhang M, Chen D, Jiang P: Systematic Evaluations of Doxorubicin-Induced Toxicity in Rats Based on Metabolomics. ACS Omega. 2020 Dec 28;6(1):358-366. doi: 10.1021/acsomega.0c04677. eCollection  2021 Jan 12. [PubMed:33458487  ] 
  3. Inoue O, Tominaga T, Yamasaki T, Kinemuchi H: A new method for in vivo measurement of brain monoamine oxidase activity. Prog Neuropsychopharmacol Biol Psychiatry. 1984;8(3):385-95. doi:  10.1016/s0278-5846(84)80026-3. [PubMed:6435178  ] 
  4. Suzuki O, Oya M, Katsumata Y: Characterization of N-methylphenylethylamine and N-methylphenylethanolamine as substrates for type A and type B monoamine oxidase. Biochem Pharmacol. 1980 Oct 1;29(19):2663-7. doi: 10.1016/0006-2952(80)90083-0. [PubMed:6775642  ]