1,4-Butanediamine, N-(4-aminobutyl)-N'-(3-aminopropyl)-
PubChem CID: 10059187
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| Compound Synonyms | 1,4-Butanediamine, N-(4-aminobutyl)-N'-(3-aminopropyl)-, DTXSID40434901, 86812-44-4, SCHEMBL3165201, DTXCID40385727, 1,13-diamino-4,9-diazatridecane |
|---|---|
| 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 | NCCCNCCCCNCCCCN |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N'-[4-(3-aminopropylamino)butyl]butane-1,4-diamine |
| Veber Rule | False |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H28N4 |
| Inchi Key | BKISDFRMYYNEKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | aminopropylhomospermidine |
| Esol Class | Highly soluble |
| Functional Groups | CN, CNC |
| Compound Name | 1,4-Butanediamine, N-(4-aminobutyl)-N'-(3-aminopropyl)- |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H28N4/c12-6-1-2-8-14-9-3-4-10-15-11-5-7-13/h14-15H,1-13H2 |
| Smiles | C(CCNCCCCNCCCN)CN |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Vicia Hirsuta (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145