2-[(2-hydroxyethyl)(prop-2-en-1-yl)amino]ethan-1-ol

• ChemBase ID: 79784
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: N(CC=C)(CCO)CCO
• Canonical SMILES: OCCN(CC=C)CCO
• InChI: InChI=1S/C7H15NO2/c1-2-3-8(4-6-9)5-7-10/h2,9-10H,1,3-7H2
• InChIKey: ZAYJKJNSENNBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(prop-2-en-1-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)(prop-2-en-1-yl)amino]ethanol
• Synonyms: 2-[allyl(2-hydroxyethyl)amino]ethan-1-ol

Database IDs

• CAS Number: 2424-05-7
• MDL Number: MFCD00020588
• PubChem SID: 162044547
• PubChem CID: 41439

CALCULATED PROPERTIES

• Acid pKa: 15.291451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.220246
• LogD (pH = 7.4): -1.4519172
• Log P: -0.45878473
• Molar Refractivity: 41.7354 cm^3
• Polarizability: 16.147842 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH