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Benzylamine

PubChem CID: 7504

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Compound Synonyms BENZYLAMINE, phenylmethanamine, 100-46-9, Benzenemethanamine, Monobenzylamine, (Phenylmethyl)amine, alpha-Aminotoluene, (Aminomethyl)benzene, 1-phenylmethanamine, N-Benzylamine, 89551-24-6, Moringine, Phenylmethylamine, Sumine 2005, omega-Aminotoluene, Sumine 2006, Aminotoluene, benzyl amine, a-Aminotoluene, .omega.-Aminotoluene, NSC 8046, benzyl-amine, CHEBI:40538, HSDB 2795, 1utj, 1utn, 2bza, EINECS 202-854-1, UNII-A1O31ROR09, MFCD00008106, BRN 0741984, .alpha.-Aminotoluene, A1O31ROR09, DTXSID5021839, AI3-15299, NSC-8046, TOLUENE,ALPHA-AMINO, CHEMBL522, DTXCID201839, EC 202-854-1, 4-12-00-02155 (Beilstein Handbook Reference), ABN, MFCD00145849, LACOSAMIDE IMPURITY J (EP IMPURITY), LACOSAMIDE IMPURITY J [EP IMPURITY], benzylarnine, bezylamine, Benzylamine, 1-Phenylmethanamine, Lacosamide Imp. J (Pharmeuropa), aminomethylbenzene, AM resin, phenylmethyl amine, N-(phenylmethyl)amine, BnNH2, NH2Bn, QuadraPure(TM) BZA, Bzl-NH2, Benzenemethanamine, 9CI, BENZYLAMINE [MI], Benzylamine, reagent grade, SCHEMBL373, BENZYLAMINE [HSDB], Epitope ID:141489, QuadraPure(TM) Benzylamine, NCIOpen2_007746, laquo Omegaraquo -aminotoluene, Benzylamine, analytical standard, BDBM10999, NSC8046, Benzylamine, redistilled from glass, SGA75079, STR00195, Benzylamine, ReagentPlus(R), 99%, Tox21_300933, MFCD00130502, MFCD00135579, STL115534, AKOS000119096, DB02464, FA29816, FB09449, NCGC00166029-01, NCGC00166029-02, NCGC00254835-01, BP-31247, CAS-100-46-9, B0406, NS00009841, EN300-16215, Benzylamine, for GC derivatization, >=99.0%, Benzylamine, purified by redistillation, >=99.5%, Q424000, BRD-K76133116-001-01-2, F2190-0388, 3F830B2A-ABAA-4E26-971C-53B1C7485954, Aminomethyl polystyrene resin (1.0-1.2 mmol/g, 100-200 mesh), InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H, QuadraPure(R) BZA, 400-1100 mum, extent of labeling: 20 mg/g loading, macroporous, 202-854-1
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Phenylalanine-derived alkaloids
Deep Smiles NCcccccc6
Heavy Atom Count 8.0
Classyfire Class Benzene and substituted derivatives
Description Alkaloid from Moringa oleifera (horseradish tree) Benzylamine is the chemical compound with the formula C6H5CH2NH2. It consists of a benzyl group, C6H5CH2, attached to an amine functional group. This colorless liquid is a common precursor in organic synthesis. Benzylamine is found in many foods, some of which are dock, rye, green zucchini, and common salsify.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Phenylmethylamines
Isotope Atom Count 0.0
Molecular Complexity 55.4
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P07477, P07478, P21396, Q64133, P11086, P10938, P22909, P56560, P21397, P19801, Q16853, O70423, Q9R1M7, O35956, P27695, Q9Y4K0, P0DTD1, n.a.
Iupac Name phenylmethanamine
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Target Id NPT606
Xlogp 1.1
Superclass Benzenoids
Subclass Phenylmethylamines
Gsk 4 400 Rule True
Molecular Formula C7H9N
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key WGQKYBSKWIADBV-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1428571428571428
Logs 0.784
Rotatable Bond Count 1.0
State Liquid
Logd 0.612
Synonyms .omega.-aminotoluene, (aminomethyl)benzene, (phenylmethyl)amine, &alpha, -aminotoluene, &laquo, omega&raquo, -aminotoluene, 1-phenylmethanamine, 1utj, 1utn, 2bza, a-Aminotoluene, ABN, Alpha-aminotoluene, Aminotoluene, Benzenemethanamine, Benzenemethanamine, 9CI, Laquo omegaraquo -aminotoluene, Monobenzylamine, Moringine, N-benzylamine, Omega-aminotoluene, Phenylmethanamine, Quadrapure(TM) benzylamine, Quadrapure(TM) bza, Sumine 2005, Sumine 2006, Toluene,alpha-amino, α-aminotoluene, (Aminomethyl)benzene, (Phenylmethyl)amine, alpha-Aminotoluene, N-Benzylamine, Α-aminotoluene, Benzylamine hydrobromide, Benzylamine hydrochloride, Benzylamine monosulfate, 1-Phenylmethanamine, 1Utj, 1Utn, 2Bza, Benzenemethanamine, 9ci, laquo omegaraquo -Aminotoluene, benzylamine, moringine
Substituent Name Phenylmethylamine, Benzylamine, Aralkylamine, Hydrocarbon derivative, Primary amine, Organonitrogen compound, Primary aliphatic amine, Amine, Aromatic homomonocyclic compound
Esol Class Very soluble
Functional Groups CN
Compound Name Benzylamine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 107.073
Formal Charge 0.0
Monoisotopic Mass 107.073
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 107.15
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 -1.6800671999999996
Inchi InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
Smiles C1=CC=C(C=C1)CN
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Phenylmethylamines
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1615000
  • 4. Outgoing r'ship FOUND_IN to/from Cinnamomum Glanduliferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18348529
  • 6. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Triumfetta Rhomboidea (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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