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

• ChemBase ID: 24295
• Molecular Formular: C9H21N3O
• Molecular Mass: 187.28254
• Monoisotopic Mass: 187.16846231
• SMILES: C(=O)(CCNCCN(CC)CC)N
• Canonical SMILES: CCN(CCNCCC(=O)N)CC
• InChI: InChI=1S/C9H21N3O/c1-3-12(4-2)8-7-11-6-5-9(10)13/h11H,3-8H2,1-2H3,(H2,10,13)
• InChIKey: LOMVMBTUOGTASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687261
• PubChem SID: 160987602
• PubChem CID: 28306993

CALCULATED PROPERTIES

• Acid pKa: 17.022709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.238989
• LogD (pH = 7.4): -2.812506
• Log P: -0.5525646
• Molar Refractivity: 54.8159 cm^3
• Polarizability: 21.567015 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false