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

• ChemBase ID: 13256
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1cc(oc1)CNCc1ccncc1
• Canonical SMILES: n1ccc(cc1)CNCc1ccco1
• InChI: InChI=1S/C11H12N2O/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10/h1-7,13H,8-9H2
• InChIKey: XOSIAFIXOKLHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: (2-furylmethyl)(pyridin-4-ylmethyl)amine; Furan-2-ylmethyl-pyridin-4-ylmethyl-amine

Database IDs

• CAS Number: 436086-98-5
• MDL Number: MFCD03425039
• PubChem SID: 160976563
• PubChem CID: 1078595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94040304
• LogD (pH = 7.4): 0.70925426
• Log P: 1.098642
• Molar Refractivity: 54.1526 cm^3
• Polarizability: 21.090393 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