3-ethynyl-N-(pyridin-4-ylmethyl)aniline

• ChemBase ID: 269991
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: C(#C)c1cc(NCc2ccncc2)ccc1
• Canonical SMILES: C#Cc1cccc(c1)NCc1ccncc1
• InChI: InChI=1S/C14H12N2/c1-2-12-4-3-5-14(10-12)16-11-13-6-8-15-9-7-13/h1,3-10,16H,11H2
• InChIKey: AZFIFDCGLHJVPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-N-(pyridin-4-ylmethyl)aniline
• IUPAC Traditional name: 3-ethynyl-N-(pyridin-4-ylmethyl)aniline
• Synonyms: 3-ethynyl-N-(pyridin-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11138208
• PubChem SID: 164325901
• PubChem CID: 28421917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9883045
• LogD (pH = 7.4): 2.1019628
• Log P: 2.1036599
• Molar Refractivity: 63.8798 cm^3
• Polarizability: 24.612585 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%