N-[(pyridin-3-yl)methyl]oxan-4-amine

• ChemBase ID: 799255
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N(C1CCOCC1)Cc1cnccc1
• Canonical SMILES: O1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C11H16N2O/c1-2-10(8-12-5-1)9-13-11-3-6-14-7-4-11/h1-2,5,8,11,13H,3-4,6-7,9H2
• InChIKey: ATJWTRSJMKQBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(pyridin-3-yl)methyl]oxan-4-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)oxan-4-amine
• Synonyms: Pyridin-3-ylmethyl-(tetrahydro-pyran-4-yl)-amine

Database IDs

• CAS Number: 885277-42-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8805149
• LogD (pH = 7.4): -1.6951911
• Log P: 0.2751083
• Molar Refractivity: 55.6246 cm^3
• Polarizability: 21.96531 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%