bis[4-amino(4,4-2H2)butyl]amine

• ChemBase ID: 169943
• Molecular Formular: C8H21N3
• Molecular Mass: 159.27244
• Monoisotopic Mass: 159.17354769
• SMILES: C(CCCNCCCCN)N
• Canonical SMILES: NCCCCNCCCCN
• InChI: InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
• InChIKey: UODZHRGDSPLRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[4-amino(4,4-^2H₂)butyl]amine
• IUPAC Traditional name: bis[4-amino(4,4-^2H₂)butyl]amine
• Synonyms: N1-(4-Aminobutyl)-1,4-butanediamine-d4 Trihydrochloride; 4,4'-Diaminodibutylamine-d4 Trihydrochloride; 4,4'-Iminobis[butylamine]-d4 Trihydrochloride; Bis-(4-aminobutyl)amine-d4 Trihydrochloride; N-(4-Aminobutyl)-1,4-butanediamine-d4 Trihydrochloride; N-(4-Aminobutyl)-1,4-diaminobutane-d4 Trihydrochloride; sym-Homospermidine-d4 Trihydrochloride; sym-Homo Spermidine-d4 Trihydrochloride

Database IDs

• CAS Number: 856869-03-9
• PubChem SID: 162264075
• PubChem CID: 71317231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -9.9173155
• LogD (pH = 7.4): -8.814879
• Log P: -0.63220125
• Molar Refractivity: 49.613 cm^3
• Polarizability: 20.071333 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H625002

Labelled sym-Homospermidine (H625000). sym-Homospermidine is an analogue of Spermidine. sym-Homospermidine is used as antineoplastic.

REFERENCES

• Pegg, A., et al.: Cancer Res., 48, 759 (1988)
• Bergeron, R., et al.: J. Med. Chem., 37, 3464 (1988)
• Bergeron, R., et al.: Drug Metab. Dispos., 23, 1117 (1988)