[6-(tert-butoxy)pyridin-2-yl]methanamine

• ChemBase ID: 245341
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1c(OC(C)(C)C)cccc1CN
• Canonical SMILES: NCc1cccc(n1)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O/c1-10(2,3)13-9-6-4-5-8(7-11)12-9/h4-6H,7,11H2,1-3H3
• InChIKey: UHBJAIFMVXOVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(tert-butoxy)pyridin-2-yl]methanamine
• IUPAC Traditional name: [6-(tert-butoxy)pyridin-2-yl]methanamine
• Synonyms: [6-(tert-butoxy)pyridin-2-yl]methanamine

Database IDs

• MDL Number: MFCD16704462
• PubChem SID: 164301251
• PubChem CID: 62290744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2760017
• LogD (pH = 7.4): 0.30040926
• Log P: 1.4535596
• Molar Refractivity: 52.4346 cm^3
• Polarizability: 20.842276 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%