2-[6-(tert-butoxy)pyridin-2-yl]ethan-1-amine

• ChemBase ID: 237601
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: n1c(OC(C)(C)C)cccc1CCN
• Canonical SMILES: NCCc1cccc(n1)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O/c1-11(2,3)14-10-6-4-5-9(13-10)7-8-12/h4-6H,7-8,12H2,1-3H3
• InChIKey: OHSDJXXTSIGPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(tert-butoxy)pyridin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[6-(tert-butoxy)pyridin-2-yl]ethanamine
• Synonyms: 2-[6-(tert-butoxy)pyridin-2-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD08449932
• PubChem SID: 164293511
• PubChem CID: 55253925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3053205
• LogD (pH = 7.4): -0.43521115
• Log P: 1.6905724
• Molar Refractivity: 57.134 cm^3
• Polarizability: 22.611147 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%