5-(methylamino)-1-(pyridin-3-yl)pentan-1-one

• ChemBase ID: 173297
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1ccncc1C(=O)CCCCNC
• Canonical SMILES: CNCCCCC(=O)c1cccnc1
• InChI: InChI=1S/C11H16N2O/c1-12-7-3-2-6-11(14)10-5-4-8-13-9-10/h4-5,8-9,12H,2-3,6-7H2,1H3
• InChIKey: CABKJAOHYYCHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylamino)-1-(pyridin-3-yl)pentan-1-one
• IUPAC Traditional name: 5-(methylamino)-1-(pyridin-3-yl)pentan-1-one
• Synonyms: 5-(Methylamino)-1-(3-pyridinyl)-1-pentanone Hydrochloride; 4-(Methylamino)-1-(3-pyridyl)-1-pentanone, Dihydrochloride

Database IDs

• CAS Number: 133381-81-4
• PubChem SID: 164229207
• PubChem CID: 4244901

CALCULATED PROPERTIES

• Acid pKa: 16.43429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4494221
• LogD (pH = 7.4): -2.039397
• Log P: 0.79191405
• Molar Refractivity: 56.4936 cm^3
• Polarizability: 22.060272 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Powder
• Melting Point: 178-180°C