[4-(pyridin-3-ylmethoxy)phenyl]methanamine

• ChemBase ID: 257997
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1cc(COc2ccc(cc2)CN)ccc1
• Canonical SMILES: NCc1ccc(cc1)OCc1cccnc1
• InChI: InChI=1S/C13H14N2O/c14-8-11-3-5-13(6-4-11)16-10-12-2-1-7-15-9-12/h1-7,9H,8,10,14H2
• InChIKey: BMCSSIZCHMUGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyridin-3-ylmethoxy)phenyl]methanamine
• IUPAC Traditional name: [4-(pyridin-3-ylmethoxy)phenyl]methanamine
• Synonyms: 1-[4-(pyridin-3-ylmethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD08699709
• PubChem SID: 164313907
• PubChem CID: 16776880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.599654
• LogD (pH = 7.4): -0.6029069
• Log P: 1.4481437
• Molar Refractivity: 63.4503 cm^3
• Polarizability: 24.917114 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%