2-(4-amino-3-methylphenoxy)ethan-1-ol

• ChemBase ID: 262620
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(ccc(c1)OCCO)N)C
• Canonical SMILES: OCCOc1ccc(c(c1)C)N
• InChI: InChI=1S/C9H13NO2/c1-7-6-8(12-5-4-11)2-3-9(7)10/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: NWASPLRNFPQETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-methylphenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-amino-3-methylphenoxy)ethanol
• Synonyms: 2-(4-amino-3-methylphenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD08696464
• PubChem SID: 164318530
• PubChem CID: 459259

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7096975
• LogD (pH = 7.4): 0.8085483
• Log P: 0.809968
• Molar Refractivity: 48.5551 cm^3
• Polarizability: 18.210646 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.58

Product Information

• Purity: 95%