2-[(3-aminopropyl)(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 11006
• Molecular Formular: C7H18N2O2
• Molecular Mass: 162.23002
• Monoisotopic Mass: 162.13682783
• SMILES: N(CCCN)(CCO)CCO
• Canonical SMILES: NCCCN(CCO)CCO
• InChI: InChI=1S/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2
• InChIKey: FKJVYOFPTRGCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopropyl)(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-aminopropyl)(2-hydroxyethyl)amino]ethanol
• Synonyms: 2,2'-((3-aminopropyl)azanediyl)diethanol; 2-[(3-Aminopropyl)-(2-hydroxyethyl)amino]-ethanol

Database IDs

• CAS Number: 4985-85-7
• MDL Number: MFCD00047971
• PubChem SID: 160974313
• PubChem CID: 21088

CALCULATED PROPERTIES

• Acid pKa: 15.291958
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -7.4054713
• LogD (pH = 7.4): -5.2130733
• Log P: -1.9270586
• Molar Refractivity: 45.3879 cm^3
• Polarizability: 17.920284 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false