1-(4-aminophenyl)-2-[ethyl(methyl)amino]ethan-1-ol

• ChemBase ID: 31753
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1(C(CN(CC)C)O)ccc(N)cc1
• Canonical SMILES: CCN(CC(c1ccc(cc1)N)O)C
• InChI: InChI=1S/C11H18N2O/c1-3-13(2)8-11(14)9-4-6-10(12)7-5-9/h4-7,11,14H,3,8,12H2,1-2H3
• InChIKey: FJHBRYHBDNZMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-2-[ethyl(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(4-aminophenyl)-2-[ethyl(methyl)amino]ethanol
• Synonyms: 1-(4-Amino-phenyl)-2-(ethyl-methyl-amino)-ethanol

Database IDs

• MDL Number: MFCD11052221
• PubChem SID: 160995060
• PubChem CID: 43818988

CALCULATED PROPERTIES

• Acid pKa: 14.219589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3884525
• LogD (pH = 7.4): -0.76079243
• Log P: 0.81218964
• Molar Refractivity: 60.0122 cm^3
• Polarizability: 22.823961 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false