4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride

• ChemBase ID: 272125
• Molecular Formular: C10H17Cl2FN2
• Molecular Mass: 255.1597832
• Monoisotopic Mass: 254.07528213
• SMILES: c1(c(cc(cc1)CN)F)N(CC)C.Cl.Cl
• Canonical SMILES: CCN(c1ccc(cc1F)CN)C.Cl.Cl
• InChI: InChI=1S/C10H15FN2.2ClH/c1-3-13(2)10-5-4-8(7-12)6-9(10)11;;/h4-6H,3,7,12H2,1-2H3;2*1H
• InChIKey: YJUSQFDOOWIRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride
• Synonyms: 4-(aminomethyl)-N-ethyl-2-fluoro-N-methylaniline dihydrochloride

Database IDs

• MDL Number: MFCD18089506
• PubChem SID: 164328035
• PubChem CID: 50988335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2766457
• LogD (pH = 7.4): -0.30164498
• Log P: 1.706568
• Molar Refractivity: 53.925 cm^3
• Polarizability: 20.005203 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%