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

• ChemBase ID: 5250
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(cccnc1)c1ccc(o1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)c1cccnc1)C
• InChI: InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
• InChIKey: PJHSLLRNPASXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444080; 160968679
• PubChem CID: 11171679

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5888023
• LogD (pH = 7.4): 0.17370215
• Log P: 1.3244433
• Molar Refractivity: 59.8484 cm^3
• Polarizability: 24.33778 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.61
• LOG S: -2.48
• Solubility (Water): 6.75e-01 g/l

DETAILS

DrugBank - DB07609

Drug information: experimental