2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethan-1-ol

• ChemBase ID: 261238
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1c(ccc(c1OC)OCCO)C(N)C
• Canonical SMILES: OCCOc1ccc(cc1OC)C(N)C
• InChI: InChI=1S/C11H17NO3/c1-8(12)9-3-4-10(15-6-5-13)11(7-9)14-2/h3-4,7-8,13H,5-6,12H2,1-2H3
• InChIKey: QSNUDGAAHBRPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethanol
• Synonyms: 2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethan-1-ol

Database IDs

• MDL Number: MFCD11147849
• PubChem SID: 164317148
• PubChem CID: 43197062

CALCULATED PROPERTIES

• Acid pKa: 15.101993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.490992
• LogD (pH = 7.4): -1.6756201
• Log P: 0.5101447
• Molar Refractivity: 58.1689 cm^3
• Polarizability: 23.03153 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.188

Product Information

• Purity: 95%