2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile

C15H15N5O — CID 168608465

IUPAC2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCN(CCO)Cc1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C15H15N5O/c1-20(5-6-21)11-12-3-2-4-14(7-12)19-15(10-18)13(8-16)9-17/h2-4,7,19,21H,5-6,11H2,1H3
InChIKeyBXYLTCGVMUXJDS-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.35
Rot. Bonds6

About 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile

2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608465) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608465
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESCN(CCO)Cc1cccc(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C15H15N5O/c1-20(5-6-21)11-12-3-2-4-14(7-12)19-15(10-18)13(8-16)9-17/h2-4,7,19,21H,5-6,11H2,1H3
InChIKeyBXYLTCGVMUXJDS-UHFFFAOYSA-N
XLogP1.35
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]acetamide
CID 168522124
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile
CID 168608194
2-[methyl-[[3-[(5-methyl-2-pyridinyl)amino]phenyl]methyl]amino]ethanol
CID 169413210
N-[3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]acetamide
CID 110921357
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
N-[3-[[N-(2-hydroxyethyl)anilino]methyl]phenyl]acetamide
CID 71973103
2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168609520
2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
CID 79345177
N-(3-cyanophenyl)-3-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzamide
CID 50949015
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
N-(4-methylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168608026

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile (CID 168608465) is 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile is CN(CCO)Cc1cccc(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is BXYLTCGVMUXJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-20(5-6-21)11-12-3-2-4-14(7-12)19-15(10-18)13(8-16)9-17/h2-4,7,19,21H,5-6,11H2,1H3.
What are the key properties of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile?
2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 281.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).