4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile

C17H15N3O3 — CID 168594427

IUPAC4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(NCC(O)CO)cc2)cc1C#N
InChIInChI=1S/C17H15N3O3/c18-8-12-1-4-17(7-13(12)9-19)23-16-5-2-14(3-6-16)20-10-15(22)11-21/h1-7,15,20-22H,10-11H2
InChIKeyKPZDPVREDYKWNW-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.99
Rot. Bonds6

About 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile

4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 168594427) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID168594427
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(NCC(O)CO)cc2)cc1C#N
InChIInChI=1S/C17H15N3O3/c18-8-12-1-4-17(7-13(12)9-19)23-16-5-2-14(3-6-16)20-10-15(22)11-21/h1-7,15,20-22H,10-11H2
InChIKeyKPZDPVREDYKWNW-UHFFFAOYSA-N
XLogP1.99
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-naphthalen-2-yloxyanilino)propane-1,2-diol
CID 168595473
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183
4-(3,4-dicyanophenoxy)-N-[4-[[4-(3,4-dicyanophenoxy)benzoyl]amino]phenyl]benzamide
CID 10886540
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4-[4-[2-(dicyanomethylidene)hydrazinyl]phenoxy]benzene-1,2-dicarbonitrile
CID 169337735
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
4-[4-[4-(fluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
CID 15667765
4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
CID 71379490
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
3-(3-chloro-4-naphthalen-2-yloxyanilino)propane-1,2-diol
CID 168596365

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile (CID 168594427) is 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(NCC(O)CO)cc2)cc1C#N.
What is the InChIKey of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is KPZDPVREDYKWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c18-8-12-1-4-17(7-13(12)9-19)23-16-5-2-14(3-6-16)20-10-15(22)11-21/h1-7,15,20-22H,10-11H2.
What are the key properties of 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile?
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 309.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydroxypropylamino)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 168594427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).