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

• ChemBase ID: 260271
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(c(ccc(c1)CN)OCCO)OC
• Canonical SMILES: OCCOc1ccc(cc1OC)CN
• InChI: InChI=1S/C10H15NO3/c1-13-10-6-8(7-11)2-3-9(10)14-5-4-12/h2-3,6,12H,4-5,7,11H2,1H3
• InChIKey: ISZLTWFKYDQRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11147834
• PubChem SID: 164316181
• PubChem CID: 28492223

CALCULATED PROPERTIES

• Acid pKa: 15.101993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.886648
• LogD (pH = 7.4): -1.8905921
• Log P: 0.09356971
• Molar Refractivity: 53.7501 cm^3
• Polarizability: 21.193201 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.121

Product Information

• Purity: 95%