2-(ethylamino)ethan-1-ol hydrochloride

• ChemBase ID: 273280
• Molecular Formular: C4H12ClNO
• Molecular Mass: 125.59718
• Monoisotopic Mass: 125.06074169
• SMILES: N(CCO)CC.Cl
• Canonical SMILES: OCCNCC.Cl
• InChI: InChI=1S/C4H11NO.ClH/c1-2-5-3-4-6;/h5-6H,2-4H2,1H3;1H
• InChIKey: GPOMTENHXXIXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)ethan-1-ol hydrochloride
• IUPAC Traditional name: ethanol, 2-(ethylamino)- hydrochloride
• Synonyms: 2-(ethylamino)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18483311
• PubChem SID: 164329190
• PubChem CID: 17829299

CALCULATED PROPERTIES

• Acid pKa: 15.602251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7382336
• LogD (pH = 7.4): -2.9450405
• Log P: -0.5261725
• Molar Refractivity: 25.7343 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.462

Product Information

• Purity: 95%