2-[(octan-2-yl)amino]ethan-1-ol

• ChemBase ID: 110904
• Molecular Formular: C10H23NO
• Molecular Mass: 173.29572
• Monoisotopic Mass: 173.17796436
• SMILES: CCCCCCC(C)NCCO
• Canonical SMILES: CCCCCCC(NCCO)C
• InChI: InChI=1S/C10H23NO/c1-3-4-5-6-7-10(2)11-8-9-12/h10-12H,3-9H2,1-2H3
• InChIKey: FTBVOJZWVWWLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(octan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(octan-2-ylamino)ethanol
• Synonyms: N-(1-METHYLHEPTYL)ETHANOLAMINE

Database IDs

• CAS Number: 26535-68-2
• PubChem SID: 162096974
• PubChem CID: 98354

CALCULATED PROPERTIES

• Acid pKa: 15.601788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0317947
• LogD (pH = 7.4): -0.3927795
• Log P: 2.1911995
• Molar Refractivity: 53.0811 cm^3
• Polarizability: 21.305527 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29