4-(pyridin-4-ylmethoxy)aniline

• ChemBase ID: 270612
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1ccc(COc2ccc(N)cc2)cc1
• Canonical SMILES: Nc1ccc(cc1)OCc1ccncc1
• InChI: InChI=1S/C12H12N2O/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-8H,9,13H2
• InChIKey: GYLBVAPFPIKDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-ylmethoxy)aniline
• IUPAC Traditional name: 4-(pyridin-4-ylmethoxy)aniline
• Synonyms: 4-(pyridin-4-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD04971041
• PubChem SID: 164326522
• PubChem CID: 13688371

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2911698
• LogD (pH = 7.4): 1.490537
• Log P: 1.4934493
• Molar Refractivity: 59.6773 cm^3
• Polarizability: 22.680237 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%