2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

C15H14N4O2 — CID 4099877

IUPAC2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C15H14N4O2/c16-9-13(10-17)15(11-18)12-1-3-14(4-2-12)19(5-7-20)6-8-21/h1-4,20-21H,5-8H2
InChIKeyXIKHTCQHDCGMQI-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.80
Rot. Bonds6

About 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 4099877) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
PubChem CID4099877
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C15H14N4O2/c16-9-13(10-17)15(11-18)12-1-3-14(4-2-12)19(5-7-20)6-8-21/h1-4,20-21H,5-8H2
InChIKeyXIKHTCQHDCGMQI-UHFFFAOYSA-N
XLogP0.80
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N,N-Bis(2-hydroxyethyl)-p-toluidine
CID 76497
2-(N-ethyl-m-toluidino)ethanol
CID 7067
2,2'-((3-Methylphenyl)imino)bisethanol
CID 7073
Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]-
CID 113349
N,N-Bis(2-hydroxypropyl)-p-toluidine
CID 161976
2,2'-((2-Methylphenyl)imino)bisethanol
CID 96723
4-Morpholinobenzonitrile
CID 394808
4-(Diethylamino)benzonitrile
CID 76134
(4-Morpholin-4-ylbenzylidene)malononitrile
CID 321779
Hydroxyethyl methyltolylamine
CID 76094
Propanenitrile, 3-((2-hydroxyethyl)(3-methylphenyl)amino)-
CID 67077
3-[4-(4-Morpholinyl)phenyl]-2-phenylacrylonitrile
CID 892247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (CID 4099877) is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is XIKHTCQHDCGMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-9-13(10-17)15(11-18)12-1-3-14(4-2-12)19(5-7-20)6-8-21/h1-4,20-21H,5-8H2.
What are the key properties of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 282.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 4099877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).