methyl({1-[3-(pyridin-4-yl)phenyl]ethyl})amine

• ChemBase ID: 279441
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1c(c2ccncc2)cccc1C(NC)C
• Canonical SMILES: CNC(c1cccc(c1)c1ccncc1)C
• InChI: InChI=1S/C14H16N2/c1-11(15-2)13-4-3-5-14(10-13)12-6-8-16-9-7-12/h3-11,15H,1-2H3
• InChIKey: QMZDQXMZRTWWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[3-(pyridin-4-yl)phenyl]ethyl})amine
• IUPAC Traditional name: methyl({1-[3-(pyridin-4-yl)phenyl]ethyl})amine
• Synonyms: methyl({1-[3-(pyridin-4-yl)phenyl]ethyl})amine

Database IDs

• MDL Number: MFCD12785863
• PubChem SID: 164335351
• PubChem CID: 54595292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9491501
• LogD (pH = 7.4): -0.018928438
• Log P: 2.3777225
• Molar Refractivity: 66.7041 cm^3
• Polarizability: 27.57415 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%