2-[(2-hydroxyethyl)(propyl)amino]ethan-1-ol

• ChemBase ID: 177036
• Molecular Formular: C7H17NO2
• Molecular Mass: 147.21538
• Monoisotopic Mass: 147.12592879
• SMILES: C(CN(CCO)CCC)O
• Canonical SMILES: CCCN(CCO)CCO
• InChI: InChI=1S/C7H17NO2/c1-2-3-8(4-6-9)5-7-10/h9-10H,2-7H2,1H3
• InChIKey: OZICRFXCUVKDRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(propyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)(propyl)amino]ethanol
• Synonyms: 2,2'-(Propylimino)bisethanol; 2,2'-(Propylimino)diethanol; Diethanol(propyl)amine; N,N-Bis(2-hydroxyethyl)propylamine; N-Propyldiethanolamine; Propylbis(2-hydroxyethyl)amine; Propyldiethanolamine; N-Propyldiethanolamine

Database IDs

• CAS Number: 6735-35-9
• PubChem SID: 164232946
• PubChem CID: 42848

CALCULATED PROPERTIES

• Acid pKa: 15.291936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6084535
• LogD (pH = 7.4): -2.1324189
• Log P: -0.3107042
• Molar Refractivity: 41.8453 cm^3
• Polarizability: 16.39149 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P835200

Free tertiary amine accelerator used as catalyst for the curing of poly(diethylene glycol maleate). It is a muscarinic receptor propylbenzilylcholine mustard binding product.

REFERENCES

• Jada, S.S. et al.: Makromol. Chem., 183, 1763 (1982)
• Alperin, D.M. et al.: Anal. Asoc. Quim. Argen., 81, 205 (1982)
• Pittman, C. et al.: Ind. Eng. Chem. Prod. Res. Dev., 21, 281 (1982)