2-{[(3-aminophenyl)methyl](2-hydroxyethyl)amino}ethan-1-ol

• ChemBase ID: 31698
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: c1(CN(CCO)CCO)cc(N)ccc1
• Canonical SMILES: OCCN(Cc1cccc(c1)N)CCO
• InChI: InChI=1S/C11H18N2O2/c12-11-3-1-2-10(8-11)9-13(4-6-14)5-7-15/h1-3,8,14-15H,4-7,9,12H2
• InChIKey: TWALZNSCFJHRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-aminophenyl)methyl](2-hydroxyethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-aminophenyl)methyl](2-hydroxyethyl)amino}ethanol
• Synonyms: 2-[(3-Amino-benzyl)-(2-hydroxy-ethyl)-amino]-ethanol

Database IDs

• MDL Number: MFCD08690217
• PubChem SID: 160995005
• PubChem CID: 18525433

CALCULATED PROPERTIES

• Acid pKa: 15.291404
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2468357
• LogD (pH = 7.4): -1.5063391
• Log P: -0.2944874
• Molar Refractivity: 61.8857 cm^3
• Polarizability: 23.436832 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false