sym-Homospermidine
PubChem CID: 368
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| Compound Synonyms | sym-homospermidine, 4427-76-3, bis(4-aminobutyl)amine, Homospermidine, 1,4-Butanediamine, N-(4-aminobutyl)-, 1,6,11-triazaundecane, N-(4-aminobutyl)-1,4-butanediamine, N1-(4-aminobutyl)butane-1,4-diamine, N-(4-aminobutyl)butane-1,4-diamine, N'-(4-aminobutyl)butane-1,4-diamine, 0IJ25X1H4R, CHEBI:16554, 4,4'-Diaminodibutylamine, 1,9-diamino-5-azanonane, CHEMBL36119, DTXSID00196098, 4,4'-IMINOBIS(BUTYLAMINE), n-(4-aminobutyl)-1,4-diaminobutane, DIBUTYLAMINE, 4,4'-DIAMINO-, 1,4-BUTANEDIAMINE, N1-(4-AMINOBUTYL)-, UNII-0IJ25X1H4R, SCHEMBL138047, DTXCID10118589, BDBM50032505, AKOS015855215, N-(4-Aminobutyl)-1,4-butanediamine, 9CI, C06366, G66120, EN300-7434636, Q3882311, 890-697-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.099 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Polyamines |
| Deep Smiles | NCCCCNCCCCN |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Constituent of the famine food Santalum album (sandalwood). Flavouring. 4,4'-Diaminodibutylamine is found in soy bean and cereals and cereal products. |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q6AY53, P0DMN7, P48026 |
| Iupac Name | N'-(4-aminobutyl)butane-1,4-diamine |
| Prediction Hob | 1.0 |
| Class | Amines |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -0.7 |
| Superclass | Organonitrogen compounds |
| Subclass | Secondary amines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H21N3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UODZHRGDSPLRMD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.878 |
| Rotatable Bond Count | 8.0 |
| Logd | -2.045 |
| Synonyms | 1,4-Butanediamine, N-(4-aminobutyl)-, 1,6,11-triazaundecane, 1,9-Diamino-5-azanonane, bis(4-aminobutyl)amine, Homospermidine, N-(4-aminobutyl)-1,4-butanediamine, N-(4-Aminobutyl)-1,4-butanediamine, 9CI, N-(4-aminobutyl)butane-1,4-diamine, sym-Homospermidine, 1,6,11-Triazaundecane, Bis(4-aminobutyl)amine, N-(4-Aminobutyl)-1,4-butanediamine, 1,9-diamino-5-Azanonane, N-(4-Aminobutyl)-1,4-butanediamine, 9ci, N-(4-Aminobutyl)butane-1,4-diamine, Sym-homospermidine, homospermidine |
| Substituent Name | Secondary aliphatic amine, Hydrocarbon derivative, Primary amine, Primary aliphatic amine, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CN, CNC |
| Compound Name | sym-Homospermidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 159.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.174 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 159.27 |
| 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 |
| Esol | 0.11628260000000012 |
| Inchi | InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 |
| Smiles | C(CCNCCCCN)CN |
| Nring | 0.0 |
| 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 Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 3. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:ISBN:9788172363093 - 5. Outgoing r'ship
FOUND_INto/from Vicia Hirsuta (Plant) Rel Props:Reference:ISBN:9788172363093 - 6. Outgoing r'ship
FOUND_INto/from Wisteria Floribunda (Plant) Rel Props:Reference:ISBN:9788172363093