ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine

• ChemBase ID: 4194
• Molecular Formular: C11H27N3
• Molecular Mass: 201.35218
• Monoisotopic Mass: 201.22049788
• SMILES: C(CCNCCCNCC)NCCC
• Canonical SMILES: CCNCCCNCCCNCCC
• InChI: InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3
• InChIKey: ZFYULDAPZWEGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine
• IUPAC Traditional name: ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine
• Synonyms: B33; BE3; N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine

Database IDs

• PubChem SID: 160967626; 46508123
• PubChem CID: 5494411

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.8877807
• LogD (pH = 7.4): -5.62275
• Log P: 0.43437248
• Molar Refractivity: 63.8942 cm^3
• Polarizability: 25.611168 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.99
• LOG S: -2.36
• Solubility (Water): 8.81e-01 g/l

DETAILS

DrugBank - DB04633

• Drug Groups: experimental
• Affected Organisms: Humans and other mammals