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

• ChemBase ID: 14553
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(NCc2cccnc2)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCc1cccnc1
• InChI: InChI=1S/C13H14N2O/c1-16-13-6-4-12(5-7-13)15-10-11-3-2-8-14-9-11/h2-9,15H,10H2,1H3
• InChIKey: AXQATVJXAMWAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 4-methoxy-N-(pyridin-3-ylmethyl)aniline
• Synonyms: (4-Methoxy-phenyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD00815402
• PubChem SID: 160977860
• PubChem CID: 742765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6332452
• LogD (pH = 7.4): 1.7927605
• Log P: 1.7951534
• Molar Refractivity: 65.1707 cm^3
• Polarizability: 24.526289 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false