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1173021-73-2 | 1,3-Benzenedimethanol, α1-[[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]methyl]-4-hydroxy-
CAS No: 1173021-73-2 Catalog No: AG000E3N MDL No:
Product Description
Catalog Number:
AG000E3N
Chemical Name:
1,3-Benzenedimethanol, α1-[[[1,1-di(methyl-d3)ethyl-2,2,2-d3]amino]methyl]-4-hydroxy-
CAS Number:
1173021-73-2
Molecular Formula:
C13H12D9NO3
Molecular Weight:
248.3662
IUPAC Name:
4-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
InChI:
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/i1D3,2D3,3D3
InChI Key:
NDAUXUAQIAJITI-GQALSZNTSA-N
SMILES:
OCc1cc(ccc1O)C(CNC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])O
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.209g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
9
Molecular Weight:
248.37g/mol
Monoisotopic Mass:
248.209g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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