5-amino-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide

• ChemBase ID: 121246
• Molecular Formular: C11H16FN3O
• Molecular Mass: 225.2626432
• Monoisotopic Mass: 225.12774037
• SMILES: c1(C(=O)NCCN(C)C)c(ccc(c1)N)F
• Canonical SMILES: CN(CCNC(=O)c1cc(N)ccc1F)C
• InChI: InChI=1S/C11H16FN3O/c1-15(2)6-5-14-11(16)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
• InChIKey: RDUKROIXCYTTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
• IUPAC Traditional name: 5-amino-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
• Synonyms: 5-amino-N-(2-(dimethylamino)ethyl)-2-fluorobenzamide

Database IDs

• PubChem SID: 162215599
• PubChem CID: 43510684

CALCULATED PROPERTIES

• Acid pKa: 13.36129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5091712
• LogD (pH = 7.4): -0.75923675
• Log P: 0.37998268
• Molar Refractivity: 62.969 cm^3
• Polarizability: 22.88059 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true