3-({4-[(2-cyanoethyl)amino]butyl}amino)propanenitrile

• ChemBase ID: 167182
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: C(CNCCCCNCCC#N)C#N
• Canonical SMILES: N#CCCNCCCCNCCC#N
• InChI: InChI=1S/C10H18N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-4,7-10H2
• InChIKey: VBZTYCGWACGYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(2-cyanoethyl)amino]butyl}amino)propanenitrile
• IUPAC Traditional name: 3-({4-[(2-cyanoethyl)amino]butyl}amino)propanenitrile
• Synonyms: 3,3'-(1,4-Butanediyldiimino)bis-propanenitrile; 3,3'-(Tetramethylenediimino)di-propionitrile; N,N'-Dicyanoethyl-1,4-butanediamine

Database IDs

• CAS Number: 14209-32-6
• PubChem SID: 162261315
• PubChem CID: 10888818

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5989175
• LogD (pH = 7.4): -2.141863
• Log P: -0.43406966
• Molar Refractivity: 56.4544 cm^3
• Polarizability: 21.88463 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol,
• Apperance: Colorless Oil
• Boiling Point: 187-196°C@0.7mm

REFERENCES

• Janne, J., et al.: Biochim. Biophys. Acta, 473, 241 (1978)
• Theoharides, T.C., Life Sci., 27, 703 (1980)