Sym-homospermidine

Details

• Internal ID: 7effe12a-0100-4ea0-862f-80a808b864ae
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines
• IUPAC Name: N'-(4-aminobutyl)butane-1,4-diamine
• SMILES (Canonical): C(CCNCCCCN)CN
• SMILES (Isomeric): C(CCNCCCCN)CN
• InChI: InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
• InChI Key: UODZHRGDSPLRMD-UHFFFAOYSA-N
• Popularity: 185 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₂₁N₃
• Molecular Weight: 159.27 g/mol
• Exact Mass: 159.173547683 g/mol
• Topological Polar Surface Area (TPSA): 64.10 Ų
• XlogP: -0.70

Synonyms

• 4427-76-3
• bis(4-aminobutyl)amine
• Homospermidine
• 1,4-Butanediamine, N-(4-aminobutyl)-
• 1,6,11-triazaundecane
• N-(4-aminobutyl)-1,4-butanediamine
• N'-(4-aminobutyl)butane-1,4-diamine
• N1-(4-aminobutyl)butane-1,4-diamine
• 4,4'-Diaminodibutylamine
• N-(4-aminobutyl)butane-1,4-diamine
• 1,9-diamino-5-azanonane
• CHEMBL36119
• 0IJ25X1H4R
• CHEBI:16554
• sym-Homospermidine-d4 Trihydrochloride
• Imino-Bis-Butylamine
• UNII-0IJ25X1H4R
• SCHEMBL138047
• DTXSID00196098
• 4,4'-IMINOBIS(BUTYLAMINE)
• BDBM50032505
• n-(4-aminobutyl)-1,4-diaminobutane
• AKOS015855215
• DIBUTYLAMINE, 4,4'-DIAMINO-
• N-(4-Aminobutyl)-1,4-butanediamine, 9CI
• FT-0669237
• C06366
• 1,4-BUTANEDIAMINE, N1-(4-AMINOBUTYL)-
• EN300-7434636
• Q3882311

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3492	P49721	Proteasome Macropain subunit	90.65%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.90%	91.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.28%	91.38%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.82%	97.23%
CHEMBL2916	O14746	Telomerase reverse transcriptase	83.96%	90.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.82%	94.01%
CHEMBL4581	P52732	Kinesin-like protein 1	83.29%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.13%	97.29%

Plants that contains it

• Canavalia gladiata
• Eupatorium cannabinum
• Glycine max
• Heliotropium angiospermum
• Hydrilla verticillata
• Lyallia kerguelensis
• Nicotiana alata
• Santalum album
• Senecio isatideus
• Senecio vulgaris
• Utricularia intermedia

Cross-Links

• PubChem: 368
• NPASS: NPC152949
• ChEMBL: CHEMBL36119
• LOTUS: LTS0018298
• wikiData: Q3882311