2-(2-{[2-(dimethylamino)ethyl]amino}ethoxy)ethan-1-ol

• ChemBase ID: 270607
• Molecular Formular: C8H20N2O2
• Molecular Mass: 176.2566
• Monoisotopic Mass: 176.15247789
• SMILES: N(CCNCCOCCO)(C)C
• Canonical SMILES: OCCOCCNCCN(C)C
• InChI: InChI=1S/C8H20N2O2/c1-10(2)5-3-9-4-7-12-8-6-11/h9,11H,3-8H2,1-2H3
• InChIKey: PFPBTTMAWYSVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(dimethylamino)ethyl]amino}ethoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[2-(dimethylamino)ethyl]amino}ethoxy)ethanol
• Synonyms: 2-(2-{[2-(dimethylamino)ethyl]amino}ethoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD12783673
• PubChem SID: 164326517
• PubChem CID: 50988953

CALCULATED PROPERTIES

• Acid pKa: 15.121229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2287884
• LogD (pH = 7.4): -2.9171398
• Log P: -0.91131145
• Molar Refractivity: 50.0483 cm^3
• Polarizability: 19.830603 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.427

Product Information

• Purity: 95%