Canavalmine
PubChem CID: 125776
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| Compound Synonyms | Canavalmine, 1,13-Diamino-5,9-diazatridecane, 70862-15-6, N'-[3-(4-aminobutylamino)propyl]butane-1,4-diamine, DTXSID60221097, N,N''-1,3-Propanediylbis-1,4-Butanediamine, N,N''-1,3-Propanediylbis[1,4-butanediamine], 1,4-Butanediamine, N,N''-1,3-propanediylbis-, (4-aminobutyl)({3-[(4-aminobutyl)amino]propyl})amine, N,N''-1,3-propanediylbis(1,4-butanediamine), N'-(3-(4-aminobutylamino)propyl)butane-1,4-diamine, (4-aminobutyl)((3-((4-aminobutyl)amino)propyl))amine, SCHEMBL3054702, DTXCID60143588, CHEBI:191821, N1,N1'-(Propane-1,3-diyl)bis(butane-1,4-diamine) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Polyamines |
| Deep Smiles | NCCCCNCCCNCCCCN |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Isolated from the seeds of Canavalia gladiata (sword bean). Canavalmine is found in pulses. |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N'-[3-(4-aminobutylamino)propyl]butane-1,4-diamine |
| Class | Organonitrogen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -0.7 |
| Superclass | Organic nitrogen compounds |
| Subclass | Amines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H28N4 |
| Inchi Key | RZOHQCYUTFAJLA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 1,13-Diamino-5,9-diazatridecane, 1,4-Butanediamine, N,N''-1,3-propanediylbis-, N,N''-1,3-propanediylbis-1,4-butanediamine, N,N''-1,3-Propanediylbis[1,4-butanediamine], 1,13-diamino-5,9-Diazatridecane, N,N''-1,3-propanediylbis[1,4-butanediamine], Canavalmine, canavalmine |
| Esol Class | Highly soluble |
| Functional Groups | CN, CNC |
| Compound Name | Canavalmine |
| Kingdom | Organic compounds |
| Exact Mass | 216.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.231 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2 |
| Smiles | C(CCNCCCNCCCCN)CN |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dialkylamines |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Wisteria Floribunda (Plant) Rel Props:Reference:ISBN:9788172363093