2-amino-1-[3-(propan-2-yloxy)phenyl]ethan-1-ol

• ChemBase ID: 275990
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(cc(OC(C)C)ccc1)C(O)CN
• Canonical SMILES: NCC(c1cccc(c1)OC(C)C)O
• InChI: InChI=1S/C11H17NO2/c1-8(2)14-10-5-3-4-9(6-10)11(13)7-12/h3-6,8,11,13H,7,12H2,1-2H3
• InChIKey: FBDNKTOJTQPCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(propan-2-yloxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(3-isopropoxyphenyl)ethanol
• Synonyms: 2-amino-1-[3-(propan-2-yloxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD11935501
• PubChem SID: 164331900
• PubChem CID: 54593950

CALCULATED PROPERTIES

• Acid pKa: 14.067936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8460873
• LogD (pH = 7.4): -0.61079454
• Log P: 1.084391
• Molar Refractivity: 56.1245 cm^3
• Polarizability: 22.351389 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%