(furan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 12637
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1cc(oc1)CNCc1ncccc1
• Canonical SMILES: c1ccc(nc1)CNCc1ccco1
• InChI: InChI=1S/C11H12N2O/c1-2-6-13-10(4-1)8-12-9-11-5-3-7-14-11/h1-7,12H,8-9H2
• InChIKey: BQAHELYRKADDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• Synonyms: (2-furylmethyl)(pyridin-2-ylmethyl)amine; Furan-2-ylmethyl-pyridin-2-ylmethyl-amine

Database IDs

• CAS Number: 247571-56-8
• MDL Number: MFCD01595442
• PubChem SID: 160975944
• PubChem CID: 744556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04478372
• LogD (pH = 7.4): 1.1006829
• Log P: 1.1801139
• Molar Refractivity: 53.6304 cm^3
• Polarizability: 21.091494 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false