2-amino-N-[(3-fluorophenyl)methyl]-N-methylpentanamide

• ChemBase ID: 242196
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: C(=O)(N(Cc1cc(F)ccc1)C)C(N)CCC
• Canonical SMILES: CCCC(C(=O)N(Cc1cccc(c1)F)C)N
• InChI: InChI=1S/C13H19FN2O/c1-3-5-12(15)13(17)16(2)9-10-6-4-7-11(14)8-10/h4,6-8,12H,3,5,9,15H2,1-2H3
• InChIKey: HUAAIFLKUBUYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3-fluorophenyl)methyl]-N-methylpentanamide
• IUPAC Traditional name: 2-amino-N-[(3-fluorophenyl)methyl]-N-methylpentanamide
• Synonyms: 2-amino-N-[(3-fluorophenyl)methyl]-N-methylpentanamide

Database IDs

• MDL Number: MFCD12105297
• PubChem SID: 164298106
• PubChem CID: 43650202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78372616
• LogD (pH = 7.4): 0.82873493
• Log P: 1.8959643
• Molar Refractivity: 66.0669 cm^3
• Polarizability: 25.604935 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%