2-{[3-amino-4-(ethanesulfonyl)phenyl](methyl)amino}ethan-1-ol

• ChemBase ID: 49040
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: S(=O)(=O)(c1c(cc(N(CCO)C)cc1)N)CC
• Canonical SMILES: OCCN(c1ccc(c(c1)N)S(=O)(=O)CC)C
• InChI: InChI=1S/C11H18N2O3S/c1-3-17(15,16)11-5-4-9(8-10(11)12)13(2)6-7-14/h4-5,8,14H,3,6-7,12H2,1-2H3
• InChIKey: AAYOGKIAKQTUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-amino-4-(ethanesulfonyl)phenyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[3-amino-4-(ethanesulfonyl)phenyl](methyl)amino}ethanol
• Synonyms: 2-[3-Amino-4-(ethylsulfonyl)methylanilino]-1-ethanol

Database IDs

• MDL Number: MFCD13562263
• PubChem SID: 162053803
• PubChem CID: 56831953

CALCULATED PROPERTIES

• Acid pKa: 15.57982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08849423
• LogD (pH = 7.4): -0.088433355
• Log P: -0.08843258
• Molar Refractivity: 70.1485 cm^3
• Polarizability: 26.602533 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false