ethyl[(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl]amine

• ChemBase ID: 270448
• Molecular Formular: C15H17FN2
• Molecular Mass: 244.3072832
• Monoisotopic Mass: 244.13757677
• SMILES: c1(cc(c(cc1)F)C)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1ccc(c(c1)C)F)c1cccnc1
• InChI: InChI=1S/C15H17FN2/c1-3-18-15(13-5-4-8-17-10-13)12-6-7-14(16)11(2)9-12/h4-10,15,18H,3H2,1-2H3
• InChIKey: RMRANPOOGCOWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl]amine
• IUPAC Traditional name: ethyl[(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl]amine
• Synonyms: ethyl[(4-fluoro-3-methylphenyl)(pyridin-3-yl)methyl]amine

Database IDs

• MDL Number: MFCD12877800
• PubChem SID: 164326358
• PubChem CID: 50987973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2519044
• LogD (pH = 7.4): 1.8990136
• Log P: 3.1110938
• Molar Refractivity: 71.4381 cm^3
• Polarizability: 27.482807 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%