4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile

C16H20N2O3 — CID 114949947

IUPAC4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CC1(O)CCOCC1
InChIInChI=1S/C16H20N2O3/c1-12(19)14-4-3-13(10-17)9-15(14)18(2)11-16(20)5-7-21-8-6-16/h3-4,9,20H,5-8,11H2,1-2H3
InChIKeyWOZOCTJYVGMPMP-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.74
Rot. Bonds4

About 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile

4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile (PubChem CID 114949947) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
PubChem CID114949947
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CC1(O)CCOCC1
InChIInChI=1S/C16H20N2O3/c1-12(19)14-4-3-13(10-17)9-15(14)18(2)11-16(20)5-7-21-8-6-16/h3-4,9,20H,5-8,11H2,1-2H3
InChIKeyWOZOCTJYVGMPMP-UHFFFAOYSA-N
XLogP1.74
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile (CID 114949947) is 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1N(C)CC1(O)CCOCC1.
What is the InChIKey of 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
The InChIKey is WOZOCTJYVGMPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(19)14-4-3-13(10-17)9-15(14)18(2)11-16(20)5-7-21-8-6-16/h3-4,9,20H,5-8,11H2,1-2H3.
What are the key properties of 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile?
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 114949947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).