2-(ethylamino)-1-(4-methylphenyl)ethan-1-ol

• ChemBase ID: 284627
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)C)C(O)CNCC
• Canonical SMILES: CCNCC(c1ccc(cc1)C)O
• InChI: InChI=1S/C11H17NO/c1-3-12-8-11(13)10-6-4-9(2)5-7-10/h4-7,11-13H,3,8H2,1-2H3
• InChIKey: GDCUSGYMFNHMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-1-(4-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(ethylamino)-1-(4-methylphenyl)ethanol
• Synonyms: 2-(ethylamino)-1-(4-methylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD11916068
• PubChem SID: 180670158
• PubChem CID: 54596084

CALCULATED PROPERTIES

• Acid pKa: 14.152324
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4063333
• LogD (pH = 7.4): -0.33813408
• Log P: 1.771489
• Molar Refractivity: 55.0583 cm^3
• Polarizability: 21.618877 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.607

Product Information

• Purity: 95%