1-[4-(pyridin-3-ylmethoxy)phenyl]ethan-1-amine

• ChemBase ID: 257565
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(ccc(OCc2cnccc2)cc1)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)OCc1cccnc1)N
• InChI: InChI=1S/C14H16N2O/c1-11(15)13-4-6-14(7-5-13)17-10-12-3-2-8-16-9-12/h2-9,11H,10,15H2,1H3
• InChIKey: KETPVJFWOHNYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741682
• PubChem SID: 164313475
• PubChem CID: 16794857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2008821
• LogD (pH = 7.4): -0.38254273
• Log P: 1.8647187
• Molar Refractivity: 67.8691 cm^3
• Polarizability: 26.762442 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%