methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine

• ChemBase ID: 5258
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(cccnc1)c1ccc(o1)CNC
• Canonical SMILES: CNCc1ccc(o1)c1cccnc1
• InChI: InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
• InChIKey: MDGMPFRIYUFRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine
• IUPAC Traditional name: methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine
• Synonyms: N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

Database IDs

• PubChem SID: 99444088; 160968687
• PubChem CID: 11229234

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9471955
• LogD (pH = 7.4): -0.29325834
• Log P: 0.94139534
• Molar Refractivity: 54.5537 cm^3
• Polarizability: 22.491049 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.2
• LOG S: -2.76
• Solubility (Water): 3.31e-01 g/l

DETAILS

DrugBank - DB07617

Drug information: experimental