3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol

C21H21NO3 — CID 59739427

IUPAC3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
SMILESOCC(O)COc1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H21NO3/c23-15-20(24)16-25-21-13-7-12-19(14-21)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,20,23-24H,15-16H2
InChIKeyAEABWWGHUDJRRY-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.89
Rot. Bonds7

About 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol

3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol (PubChem CID 59739427) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
PubChem CID59739427
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
SMILESOCC(O)COc1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H21NO3/c23-15-20(24)16-25-21-13-7-12-19(14-21)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,20,23-24H,15-16H2
InChIKeyAEABWWGHUDJRRY-UHFFFAOYSA-N
XLogP3.89
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
CID 59739429
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
actinium;3-phenoxypropane-1,2-diol
CID 22981458
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
CID 162110653
3-[4-[1-phenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 59739338
3-[3-[(1S)-1-hydroxyethyl]phenoxy]propane-1,2-diol
CID 82849501
2-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]anilino)phenyl]ethene-1,1,2-tricarbonitrile
CID 23509211
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555

Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol (CID 59739427) is 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol is OCC(O)COc1cccc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol?
The InChIKey is AEABWWGHUDJRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c23-15-20(24)16-25-21-13-7-12-19(14-21)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,20,23-24H,15-16H2.
What are the key properties of 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol?
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol has a molecular weight of 335.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol is sourced from PubChem (CID 59739427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).