1-[4-(pyridin-4-yl)phenyl]ethan-1-amine

• ChemBase ID: 285455
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1(ccc(cc1)C(N)C)c1ccncc1
• Canonical SMILES: CC(c1ccc(cc1)c1ccncc1)N
• InChI: InChI=1S/C13H14N2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-10H,14H2,1H3
• InChIKey: KPBHYDOOJXDXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-4-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(pyridin-4-yl)phenyl]ethanamine
• Synonyms: 1-[4-(pyridin-4-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD12785853
• PubChem SID: 180670986
• PubChem CID: 56828849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1799338
• LogD (pH = 7.4): -0.28780988
• Log P: 1.9451423
• Molar Refractivity: 61.9295 cm^3
• Polarizability: 25.727934 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%