2-amino-N-[(2-fluorophenyl)methyl]-N-methylpentanamide hydrochloride

• ChemBase ID: 242210
• Molecular Formular: C13H20ClFN2O
• Molecular Mass: 274.7621032
• Monoisotopic Mass: 274.12481917
• SMILES: C(=O)(N(Cc1c(F)cccc1)C)C(N)CCC.Cl
• Canonical SMILES: CCCC(C(=O)N(Cc1ccccc1F)C)N.Cl
• InChI: InChI=1S/C13H19FN2O.ClH/c1-3-6-12(15)13(17)16(2)9-10-7-4-5-8-11(10)14;/h4-5,7-8,12H,3,6,9,15H2,1-2H3;1H
• InChIKey: AZAKITALKTTWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2-fluorophenyl)methyl]-N-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[(2-fluorophenyl)methyl]-N-methylpentanamide hydrochloride
• Synonyms: 2-amino-N-[(2-fluorophenyl)methyl]-N-methylpentanamide hydrochloride

Database IDs

• MDL Number: MFCD22566000
• PubChem SID: 164298120
• PubChem CID: 71756960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7837259
• LogD (pH = 7.4): 0.8287353
• Log P: 1.8959643
• Molar Refractivity: 66.0669 cm^3
• Polarizability: 25.604801 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.039

Product Information

• Purity: 95%