4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile

C17H15ClN2O2 — CID 133458455

IUPAC4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(O)c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClN2O2/c1-11(21)12-6-7-13(9-19)16(8-12)20-10-17(22)14-4-2-3-5-15(14)18/h2-8,17,20,22H,10H2,1H3
InChIKeyCCUSNYUWOOPWPU-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.56
Rot. Bonds5

About 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile

4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile (PubChem CID 133458455) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
PubChem CID133458455
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(O)c2ccccc2Cl)c1
InChIInChI=1S/C17H15ClN2O2/c1-11(21)12-6-7-13(9-19)16(8-12)20-10-17(22)14-4-2-3-5-15(14)18/h2-8,17,20,22H,10H2,1H3
InChIKeyCCUSNYUWOOPWPU-UHFFFAOYSA-N
XLogP3.56
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 133465960
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CID 79002808
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60896465
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CID 107528287
2-(5-chloro-2-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 60909294
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
2-(2-bromo-4-chloroanilino)-1-(2-chlorophenyl)ethanol
CID 81271280
4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
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CID 133454658

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile (CID 133458455) is 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC(O)c2ccccc2Cl)c1.
What is the InChIKey of 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
The InChIKey is CCUSNYUWOOPWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-11(21)12-6-7-13(9-19)16(8-12)20-10-17(22)14-4-2-3-5-15(14)18/h2-8,17,20,22H,10H2,1H3.
What are the key properties of 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile?
4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile has a molecular weight of 314.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile is sourced from PubChem (CID 133458455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).