4-[4-(morpholin-4-ylmethyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 240551
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C(#CCCO)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C15H19NO2/c17-10-2-1-3-14-4-6-15(7-5-14)13-16-8-11-18-12-9-16/h4-7,17H,2,8-13H2
• InChIKey: KODSHOLCUNRJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(morpholin-4-ylmethyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[4-(morpholin-4-ylmethyl)phenyl]but-3-yn-1-ol
• Synonyms: 4-[4-(morpholin-4-ylmethyl)phenyl]but-3-yn-1-ol

Database IDs

• MDL Number: MFCD16199828
• PubChem SID: 164296461
• PubChem CID: 54970275

CALCULATED PROPERTIES

• Acid pKa: 15.596411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29311538
• LogD (pH = 7.4): 1.5758219
• Log P: 1.6912975
• Molar Refractivity: 70.878 cm^3
• Polarizability: 27.901659 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%