(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 13275
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: n1ccc(CNCC2OCCC2)cc1
• Canonical SMILES: C1COC(C1)CNCc1ccncc1
• InChI: InChI=1S/C11H16N2O/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10/h3-6,11,13H,1-2,7-9H2
• InChIKey: PPTBAWQVKOPXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: (pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine; Pyridin-4-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• CAS Number: 436086-99-6
• MDL Number: MFCD03021422
• PubChem SID: 160976582
• PubChem CID: 3150972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3078713
• LogD (pH = 7.4): -0.83782667
• Log P: 0.7325112
• Molar Refractivity: 55.4038 cm^3
• Polarizability: 21.965054 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false