2-(hexylamino)ethan-1-ol

• ChemBase ID: 259336
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: N(CCO)CCCCCC
• Canonical SMILES: CCCCCCNCCO
• InChI: InChI=1S/C8H19NO/c1-2-3-4-5-6-9-7-8-10/h9-10H,2-8H2,1H3
• InChIKey: MCIKGVLBLIZYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hexylamino)ethan-1-ol
• IUPAC Traditional name: aminoethanol,N-hexyl
• Synonyms: 2-(hexylamino)ethan-1-ol

Database IDs

• CAS Number: 54596-69-9
• MDL Number: MFCD00043742
• PubChem SID: 164315246
• PubChem CID: 108610

CALCULATED PROPERTIES

• Acid pKa: 15.602245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8888037
• LogD (pH = 7.4): -1.1843711
• Log P: 1.3300558
• Molar Refractivity: 44.0613 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%