4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile

C13H16N2O3 — CID 133465882

IUPAC4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCOCCO)c1
InChIInChI=1S/C13H16N2O3/c1-10(17)11-2-3-12(9-14)13(8-11)15-4-6-18-7-5-16/h2-3,8,15-16H,4-7H2,1H3
InChIKeyHSHUMZZOMQVGQW-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.18
Rot. Bonds7

About 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile

4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile (PubChem CID 133465882) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
PubChem CID133465882
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCOCCO)c1
InChIInChI=1S/C13H16N2O3/c1-10(17)11-2-3-12(9-14)13(8-11)15-4-6-18-7-5-16/h2-3,8,15-16H,4-7H2,1H3
InChIKeyHSHUMZZOMQVGQW-UHFFFAOYSA-N
XLogP1.18
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274
4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
4-acetyl-2-[2-[2-(trifluoromethyl)phenoxy]ethylamino]benzonitrile
CID 133457809
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133456502
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 133454895
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile (CID 133465882) is 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCOCCO)c1.
What is the InChIKey of 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
The InChIKey is HSHUMZZOMQVGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10(17)11-2-3-12(9-14)13(8-11)15-4-6-18-7-5-16/h2-3,8,15-16H,4-7H2,1H3.
What are the key properties of 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile?
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 133465882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).