1-amino-3-(4-ethylphenoxy)propan-2-ol

• ChemBase ID: 31299
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: O(c1ccc(cc1)CC)CC(O)CN
• Canonical SMILES: NCC(COc1ccc(cc1)CC)O
• InChI: InChI=1S/C11H17NO2/c1-2-9-3-5-11(6-4-9)14-8-10(13)7-12/h3-6,10,13H,2,7-8,12H2,1H3
• InChIKey: NTWCZHYXSNPMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-ethylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-ethylphenoxy)propan-2-ol
• Synonyms: 1-Amino-3-(4-ethyl-phenoxy)-propan-2-ol

Database IDs

• CAS Number: 63273-71-2
• MDL Number: MFCD04426763
• PubChem SID: 160994606
• PubChem CID: 2770884

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.621215
• LogD (pH = 7.4): -0.5466245
• Log P: 1.3462459
• Molar Refractivity: 56.0757 cm^3
• Polarizability: 22.279333 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.146

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%