[2-amino-1-(3-fluorophenyl)ethyl]dimethylamine

• ChemBase ID: 19344
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(C(N(C)C)CN)cc(F)ccc1
• Canonical SMILES: NCC(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C10H15FN2/c1-13(2)10(7-12)8-4-3-5-9(11)6-8/h3-6,10H,7,12H2,1-2H3
• InChIKey: JDBOOJQLAVTZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(3-fluorophenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(3-fluorophenyl)ethyl]dimethylamine
• Synonyms: N-[2-amino-1-(3-fluorophenyl)ethyl]-N,N-dimethylamine; 1-(3-Fluoro-phenyl)-N*1*,N*1*-dimethyl-ethane-1,2-diamine

Database IDs

• CAS Number: 855715-28-5
• MDL Number: MFCD06655098
• PubChem SID: 160982651
• PubChem CID: 3782763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4460356
• LogD (pH = 7.4): -0.33637714
• Log P: 1.3201277
• Molar Refractivity: 52.4371 cm^3
• Polarizability: 20.390686 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 221°C
• Hydrophobicity(logP): 1.456

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%