1-{[(2-ethoxyphenyl)methyl]amino}propan-2-ol

• ChemBase ID: 249213
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(OCC)cccc1)CNCC(O)C
• Canonical SMILES: CCOc1ccccc1CNCC(O)C
• InChI: InChI=1S/C12H19NO2/c1-3-15-12-7-5-4-6-11(12)9-13-8-10(2)14/h4-7,10,13-14H,3,8-9H2,1-2H3
• InChIKey: DKTNCPNDCUMXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2-ethoxyphenyl)methyl]amino}propan-2-ol
• IUPAC Traditional name: 1-{[(2-ethoxyphenyl)methyl]amino}propan-2-ol
• Synonyms: 1-[(2-ethoxybenzyl)amino]propan-2-ol

Database IDs

• MDL Number: MFCD04544207
• PubChem SID: 164305123
• PubChem CID: 4716236

CALCULATED PROPERTIES

• Acid pKa: 15.296026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4829108
• LogD (pH = 7.4): 0.1034173
• Log P: 1.4572043
• Molar Refractivity: 61.2289 cm^3
• Polarizability: 24.197865 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%