[2-(tert-butoxy)pyridin-4-yl]methanamine

• ChemBase ID: 245874
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(nccc(c1)CN)OC(C)(C)C
• Canonical SMILES: NCc1ccnc(c1)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O/c1-10(2,3)13-9-6-8(7-11)4-5-12-9/h4-6H,7,11H2,1-3H3
• InChIKey: OBPXOACDVLEDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butoxy)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(tert-butoxy)pyridin-4-yl]methanamine
• Synonyms: [2-(tert-butoxy)pyridin-4-yl]methanamine

Database IDs

• MDL Number: MFCD10692481
• PubChem SID: 164301784
• PubChem CID: 43126948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5759319
• LogD (pH = 7.4): -0.40745893
• Log P: 1.3720877
• Molar Refractivity: 52.9568 cm^3
• Polarizability: 20.841183 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%