2-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride

• ChemBase ID: 242319
• Molecular Formular: C14H22ClFN2O
• Molecular Mass: 288.7886832
• Monoisotopic Mass: 288.14046923
• SMILES: C(=O)(N(Cc1ccc(F)cc1)C)C(CC(C)C)N.Cl
• Canonical SMILES: NC(C(=O)N(Cc1ccc(cc1)F)C)CC(C)C.Cl
• InChI: InChI=1S/C14H21FN2O.ClH/c1-10(2)8-13(16)14(18)17(3)9-11-4-6-12(15)7-5-11;/h4-7,10,13H,8-9,16H2,1-3H3;1H
• InChIKey: HRRUDQXSOHXMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride
• Synonyms: 2-amino-N-[(4-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride

Database IDs

• MDL Number: MFCD22566027
• PubChem SID: 164298229
• PubChem CID: 71756991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49232033
• LogD (pH = 7.4): 1.1228611
• Log P: 2.1829834
• Molar Refractivity: 70.6155 cm^3
• Polarizability: 27.44367 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%