chempirical

N-Nitrosodiethanolamine

C4H10N2O3CAS 1116-54-7134.14 g/mol

Open in Covalent MOL file
ONNHOOH
AlcoholTertiary amine

Properties

Molecular formula
C4H10N2O3
Molar mass
134.14 g/mol
Exact mass
134.0691 Da
Density
1.28 g/mL
Melting point
200 °C (decomposes)
Boiling point
114 °C (at 1.4 Torr)
Water solubility
miscible
logP
-1.05Crippen estimate
Polar surface area
73.1 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Hazards

Danger
Health Hazard (GHS08)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number
1116-54-7
SMILES
O=NN(CCO)CCO
InChIKey
YFCDLVPYFMHRQZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names
  • Ethanol, 2,2′-(nitrosoimino)bis-
  • Ethanol, 2,2′-nitrosiminodi-
  • 2,2′-(Nitrosoimino)bis[ethanol]
  • Diethanolnitrosamine
  • Nitrosodiethanolamine
  • N,N-Diethanolnitrosamine
  • N-Nitrosobis(2-hydroxyethyl)amine
  • NDELA
  • 2-[(2-Hydroxyethyl)(nitroso)amino]ethan-1-ol

Work with N-Nitrosodiethanolamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Nitrosopyrrolidine930-55-255 % similar N-Nitrosodipropylamine621-64-748 % similar N-Nitrosodibutylamine924-16-344 % similar N-Nitrosodiethylamine55-18-539 % similar 1,4-Piperazinediethanol122-96-338 % similar N,N,N′,N′-Tetrakis(2-hydroxyethyl)ethylenediamine140-07-838 % similar Hexahydro-1,3,5-tris(2-hydroxyethyl)-S-triazine4719-04-436 % similar 1-Pyrrolidineethanol2955-88-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook