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

• ChemBase ID: 12968
• Molecular Formular: C6H16N2O
• Molecular Mass: 132.20404
• Monoisotopic Mass: 132.12626314
• SMILES: OCCNCCN(C)C
• Canonical SMILES: OCCNCCN(C)C
• InChI: InChI=1S/C6H16N2O/c1-8(2)5-3-7-4-6-9/h7,9H,3-6H2,1-2H3
• InChIKey: OOOOBVFKGSBICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38361-86-3
• MDL Number: MFCD00608141
• PubChem SID: 160976275
• PubChem CID: 546919

CALCULATED PROPERTIES

• Acid pKa: 15.602137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.192462
• LogD (pH = 7.4): -2.933157
• Log P: -0.86433595
• Molar Refractivity: 39.0048 cm^3
• Polarizability: 15.452998 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false