chempirical

Fingolimod

C19H33NO2CAS 162359-55-9307.48 g/mol

Open in Covalent MOL file
NH2OHOH
AlcoholPrimary amine

Properties

Molecular formula
C19H33NO2
Molar mass
307.48 g/mol
Exact mass
307.2511 Da
Melting point
121–124 °C
logP
3.20Crippen estimate
Polar surface area
66.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
12

Identifiers

CAS number
162359-55-9
SMILES
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey
KKGQTZUTZRNORY-UHFFFAOYSA-N
InChI
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • 1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]-
  • 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol
  • 2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
  • 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol

Work with Fingolimod

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

Fingolimod hydrochloride162359-56-091 % similar 1-Nonyl-4-phenol104-40-550 % similar 1-Bromo-4-dodecylbenzene126930-72-150 % similar 4-Octylbenzenamine16245-79-750 % similar 4-N-Octylphenol1806-26-450 % similar 4-N-Heptylphenol1987-50-450 % similar 4-Hexylaniline33228-45-450 % similar 4-Decylaniline37529-30-950 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook