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

• ChemBase ID: 259728
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1c(c(OCc2ccncc2)ccc1C(N)C)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccncc1)C(N)C
• InChI: InChI=1S/C15H18N2O2/c1-11(16)13-3-4-14(15(9-13)18-2)19-10-12-5-7-17-8-6-12/h3-9,11H,10,16H2,1-2H3
• InChIKey: VUCRDFSEQMYSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733971
• PubChem SID: 164315638
• PubChem CID: 16787213

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3983016
• LogD (pH = 7.4): -0.47952813
• Log P: 1.7070475
• Molar Refractivity: 74.3323 cm^3
• Polarizability: 29.26286 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%