2-{4-[(methylamino)methyl]phenoxy}pyridine-3-carbonitrile hydrochloride

• ChemBase ID: 72020
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: n1c(c(C#N)ccc1)Oc1ccc(cc1)CNC.Cl
• Canonical SMILES: CNCc1ccc(cc1)Oc1ncccc1C#N.Cl
• InChI: InChI=1S/C14H13N3O.ClH/c1-16-10-11-4-6-13(7-5-11)18-14-12(9-15)3-2-8-17-14;/h2-8,16H,10H2,1H3;1H
• InChIKey: MSFGBWMPKZBUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(methylamino)methyl]phenoxy}pyridine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 2-{4-[(methylamino)methyl]phenoxy}pyridine-3-carbonitrile hydrochloride
• Synonyms: 2-{4-[(Methylamino)methyl]phenoxy}-nicotinonitrile hydrochloride

Database IDs

• PubChem SID: 162103860
• PubChem CID: 71299929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9124942
• LogD (pH = 7.4): 0.1589095
• Log P: 2.264763
• Molar Refractivity: 69.425 cm^3
• Polarizability: 26.803692 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT