[2-amino-1-(4-fluorophenyl)ethyl]dimethylamine

• ChemBase ID: 17607
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(C(N(C)C)CN)ccc(cc1)F
• Canonical SMILES: NCC(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C10H15FN2/c1-13(2)10(7-12)8-3-5-9(11)6-4-8/h3-6,10H,7,12H2,1-2H3
• InChIKey: UUQFFOAUNDPGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(4-fluorophenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(4-fluorophenyl)ethyl]dimethylamine
• Synonyms: 1-(4-Fluoro-phenyl)-N*1*,N*1*-dimethyl-ethane-1,2-diamine; [2-amino-1-(4-fluorophenyl)ethyl]dimethylamine

Database IDs

• CAS Number: 842954-71-6
• MDL Number: MFCD06753109
• PubChem SID: 160980914
• PubChem CID: 3163525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.549231
• LogD (pH = 7.4): -0.40400648
• Log P: 1.3201277
• Molar Refractivity: 52.4371 cm^3
• Polarizability: 20.390703 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.456

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%