2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile

C14H13N5O — CID 168608194

IUPAC2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile
SMILESCN(CCO)c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N5O/c1-19(6-7-20)13-4-2-12(3-5-13)18-14(10-17)11(8-15)9-16/h2-5,18,20H,6-7H2,1H3
InChIKeyGRGXSLPOZQNVPF-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.35
Rot. Bonds5

About 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile

2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608194) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608194
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile
SMILESCN(CCO)c1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C14H13N5O/c1-19(6-7-20)13-4-2-12(3-5-13)18-14(10-17)11(8-15)9-16/h2-5,18,20H,6-7H2,1H3
InChIKeyGRGXSLPOZQNVPF-UHFFFAOYSA-N
XLogP1.35
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile (CID 168608194) is 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile is CN(CCO)c1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is GRGXSLPOZQNVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-19(6-7-20)13-4-2-12(3-5-13)18-14(10-17)11(8-15)9-16/h2-5,18,20H,6-7H2,1H3.
What are the key properties of 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile?
2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 267.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).