3-[(2-hydroxyethyl)amino]propan-1-ol

• ChemBase ID: 273121
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: N(CCCO)CCO
• Canonical SMILES: OCCNCCCO
• InChI: InChI=1S/C5H13NO2/c7-4-1-2-6-3-5-8/h6-8H,1-5H2
• InChIKey: IFPJFPROEPHIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]propan-1-ol
• Synonyms: 3-[(2-hydroxyethyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD00020623
• PubChem SID: 164329031
• PubChem CID: 3015059

CALCULATED PROPERTIES

• Acid pKa: 15.436079
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.683106
• LogD (pH = 7.4): -3.5728338
• Log P: -1.5131228
• Molar Refractivity: 32.1434 cm^3
• Polarizability: 12.719586 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.162

Product Information

• Purity: 95%