4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile

C15H18N2O2 — CID 133466422

IUPAC4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCC2CCCO2)c1
InChIInChI=1S/C15H18N2O2/c1-11(18)12-4-5-13(10-16)15(9-12)17-7-6-14-3-2-8-19-14/h4-5,9,14,17H,2-3,6-8H2,1H3
InChIKeyVETPBIHRBVNIBI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.74
Rot. Bonds5

About 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile

4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile (PubChem CID 133466422) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
PubChem CID133466422
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCC2CCCO2)c1
InChIInChI=1S/C15H18N2O2/c1-11(18)12-4-5-13(10-16)15(9-12)17-7-6-14-3-2-8-19-14/h4-5,9,14,17H,2-3,6-8H2,1H3
InChIKeyVETPBIHRBVNIBI-UHFFFAOYSA-N
XLogP2.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
4-amino-N-methyl-3-[2-(oxolan-2-yl)ethylamino]benzamide
CID 63357269
3-[2-(oxan-2-yl)ethylamino]pyridine-4-carbonitrile
CID 113362602
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
CID 133456217
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[(4-benzylmorpholin-2-yl)methylamino]benzonitrile
CID 133465937
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile (CID 133466422) is 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCC2CCCO2)c1.
What is the InChIKey of 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The InChIKey is VETPBIHRBVNIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(18)12-4-5-13(10-16)15(9-12)17-7-6-14-3-2-8-19-14/h4-5,9,14,17H,2-3,6-8H2,1H3.
What are the key properties of 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133466422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).