N-[(4-methoxyphenyl)methyl]pyridin-4-amine

• ChemBase ID: 278091
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1ccc(NCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CNc1ccncc1
• InChI: InChI=1S/C13H14N2O/c1-16-13-4-2-11(3-5-13)10-15-12-6-8-14-9-7-12/h2-9H,10H2,1H3,(H,14,15)
• InChIKey: VSFHPHBWZGFZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]pyridin-4-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]pyridin-4-amine
• Synonyms: N-[(4-methoxyphenyl)methyl]pyridin-4-amine

Database IDs

• MDL Number: MFCD09026328
• PubChem SID: 164334001
• PubChem CID: 16244159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.811743
• LogD (pH = 7.4): 0.9349913
• Log P: 1.7951534
• Molar Refractivity: 65.1707 cm^3
• Polarizability: 24.522638 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.483

Product Information

• Purity: 95%