3-{[2-(diethylamino)ethyl]amino}propanenitrile

• ChemBase ID: 24296
• Molecular Formular: C9H19N3
• Molecular Mass: 169.26726
• Monoisotopic Mass: 169.15789762
• SMILES: N#CCCNCCN(CC)CC
• Canonical SMILES: N#CCCNCCN(CC)CC
• InChI: InChI=1S/C9H19N3/c1-3-12(4-2)9-8-11-7-5-6-10/h11H,3-5,7-9H2,1-2H3
• InChIKey: SNLMPDMSCXQJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(diethylamino)ethyl]amino}propanenitrile
• IUPAC Traditional name: 3-{[2-(diethylamino)ethyl]amino}propanenitrile
• Synonyms: 3-{[2-(Diethylamino)ethyl]amino}propanenitrile

Database IDs

• MDL Number: MFCD10687262
• PubChem SID: 160987603
• PubChem CID: 21816797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.988152
• LogD (pH = 7.4): -1.4872999
• Log P: 0.31232688
• Molar Refractivity: 51.973 cm^3
• Polarizability: 20.20814 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false