[6-(tert-butoxy)pyridin-3-yl]methanamine

• ChemBase ID: 248066
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1c(OC(C)(C)C)ccc(c1)CN
• Canonical SMILES: NCc1ccc(nc1)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O/c1-10(2,3)13-9-5-4-8(6-11)7-12-9/h4-5,7H,6,11H2,1-3H3
• InChIKey: KFDNQGVJPWHBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(tert-butoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(tert-butoxy)pyridin-3-yl]methanamine
• Synonyms: [6-(tert-butoxy)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD10690489
• PubChem SID: 164303976
• PubChem CID: 33788530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5694569
• LogD (pH = 7.4): -0.37469468
• Log P: 1.3720877
• Molar Refractivity: 52.9568 cm^3
• Polarizability: 20.841436 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%