2-[4-(aminomethyl)oxan-4-yl]ethan-1-ol

• ChemBase ID: 284859
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C1(CN)(CCO)CCOCC1
• Canonical SMILES: OCCC1(CN)CCOCC1
• InChI: InChI=1S/C8H17NO2/c9-7-8(1-4-10)2-5-11-6-3-8/h10H,1-7,9H2
• InChIKey: AIXNSIJOUCYAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)oxan-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(aminomethyl)oxan-4-yl]ethanol
• Synonyms: 2-[4-(aminomethyl)oxan-4-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD21602468
• PubChem SID: 180670390
• PubChem CID: 65940583

CALCULATED PROPERTIES

• Acid pKa: 15.954211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8149884
• LogD (pH = 7.4): -2.9585552
• Log P: -0.81778115
• Molar Refractivity: 44.1401 cm^3
• Polarizability: 17.57783 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.352

Product Information

• Purity: 95%