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Deoxyepinephrine

PubChem CID: 4382

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Compound Synonyms epinine, deoxyepinephrine, 501-15-5, N-Methyldopamine, Desoxyepinephrine, 4-[2-(methylamino)ethyl]benzene-1,2-diol, Deoxyadrenaline, Epyamine, Epinin, Deoxyephinephrine, 4-(2-Methylaminoethyl)pyrocatechol, UNII-R7339QLN1C, 1,2-Benzenediol, 4-(2-(methylamino)ethyl)-, R7339QLN1C, N-2-(3,4-dihydroxyphenyl)ethylmethylamine, 4-(2-Methylamino-ethyl)-benzene-1,2-diol, EINECS 207-919-8, 3,4-dihydroxy-N-methylphenethylamine, N-methyl-3,4-dihydroxyphenethylamine, 1-(3,4-dihydroxyphenyl)-2-methylaminoethane, CHEBI:10554, 1,2-Benzenediol, 4-[2-(methylamino)ethyl]-, 4-(beta-Methylaminoethyl)catechol, DTXSID10198205, 4-[2-(Methylamino)ethyl]-1,2-benzenediol, PYROCATECHOL, 4-(2-(METHYLAMINO)ETHYL)-, EPININE (USP IMPURITY), EPININE [USP IMPURITY], Desoxyadrenaline, 4-(2-(Methylamino)ethyl)-1,2-Benzenediol, DEOXIEPINEPHRINE, Lopac-D-5886, Biomol-NT_000002, Lopac0_000390, SCHEMBL67772, DEOXYEPINEPHRINE [MI], CHEMBL31088, ADRENALINE IMPURITY 34, BPBio1_001125, BDBM81489, DEOXYEPINEPHRINE [WHO-DD], DTXCID00120696, NSC_4382, PDSP1_001130, PDSP2_001114, AKOS006242434, CCG-204484, DB13917, SDCCGSBI-0050377.P002, CAS_62-32-8, NCGC00015355-01, NCGC00015355-02, NCGC00015355-03, NCGC00015355-04, NCGC00162139-01, NCGC00162139-02, DB-049929, N-Methyl-2-(3,4-dihydroxyphenyl)ethylamine, NS00032005, 4-[2-(Methylamino)ethyl]-1,2-benzenediol #, C07453, G87442, benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-, EN300-1869983, Q5260066, BRD-K33151569-003-09-7, 207-919-8
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.5
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Phenylethylamines
Deep Smiles CNCCcccccc6)O))O
Heavy Atom Count 12.0
Classyfire Class Phenols
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzenediols
Isotope Atom Count 0.0
Molecular Complexity 130.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P19838, Q99714, P16473, P10636, Q16665, Q9F4F7, P16050, P28482, P40225, P04637, P97697, Q4Q090, P21728, Q99549, O89049, Q96KQ7, O15648, P83916, P07378, P39748, P05177, P11712, P11473, Q99700, P49798, Q9UBT6, Q9NUW8, P15289, n.a.
Iupac Name 4-[2-(methylamino)ethyl]benzene-1,2-diol
Prediction Hob 1.0
Class Phenols
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT163, NPT149, NPT210, NPT51, NPT211, NPT792, NPT282, NPT96, NPT539, NPT208, NPT212
Xlogp -0.5
Superclass Benzenoids
Subclass Benzenediols
Gsk 4 400 Rule True
Molecular Formula C9H13NO2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key NGKZFDYBISXGGS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -1.42
Rotatable Bond Count 3.0
State Solid
Logd 0.493
Synonyms Deoxyepinephrine, 4-(b-Methylaminoethyl)catechol, 4-(Β-methylaminoethyl)catechol, Deoxyadrenaline, Methyldopamine, 4-(2-(Methylamino)ethyl)-1,2-benzenediol, 4-(2-Methylaminoethyl)pyrocatechol, 4-[2-(Methylamino)ethyl]-1,2-benzenediol, 4-[2-(Methylamino)ethyl]-1,2-benzenediol, 9ci, 4-[2-(Methylamino)ethyl]pyrocatechol, 8ci, N-Methyl-2-(3,4-dihydroxyphenyl)ethylamine, N-Methyldopamine, N-Methyldopamine hydrochloride, 1-(3,4-Dihydroxyphenyl)-2-methylaminoethane, 3,4-Dihydroxy-N-methylphenethylamine, 4-(2-Methylamino-ethyl)-benzene-1,2-diol, Epinin, Epyamine, N-Methyl-3,4-dihydroxyphenethylamine, 4-(beta-Methylaminoethyl)catechol, Epinine, epinine
Esol Class Very soluble
Functional Groups CNC, cO
Compound Name Deoxyepinephrine
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 167.095
Formal Charge 0.0
Monoisotopic Mass 167.095
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 167.2
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -0.7525895999999999
Inchi InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
Smiles CNCCC1=CC(=C(C=C1)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Catecholamines and derivatives
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Brickellia Cylindracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Calocephalus Citreus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Crotalaria Medicaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eria Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Stenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Genista Pichisermolliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Polyalthia Barnesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Psychotria St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rubus Lambertianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Sidastrum Burrerense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Stevia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Striga Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
  • 17. Outgoing r'ship FOUND_IN to/from Yucca Recurvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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