4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile

C15H20N2O2 — CID 113372801

IUPAC4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1cc(C#N)ccc1C(C)=O)C(C)C
InChIInChI=1S/C15H20N2O2/c1-11(2)17(7-8-19-4)15-9-13(10-16)5-6-14(15)12(3)18/h5-6,9,11H,7-8H2,1-4H3
InChIKeyAYABYKJXXPEFGB-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.62
Rot. Bonds6

About 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile

4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (PubChem CID 113372801) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
PubChem CID113372801
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
SMILESCOCCN(c1cc(C#N)ccc1C(C)=O)C(C)C
InChIInChI=1S/C15H20N2O2/c1-11(2)17(7-8-19-4)15-9-13(10-16)5-6-14(15)12(3)18/h5-6,9,11H,7-8H2,1-4H3
InChIKeyAYABYKJXXPEFGB-UHFFFAOYSA-N
XLogP2.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
1-[4-bromo-2-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967209
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
CID 133457850
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 55002927
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
1-[4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanone
CID 82951599

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile (CID 113372801) is 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is COCCN(c1cc(C#N)ccc1C(C)=O)C(C)C.
What is the InChIKey of 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is AYABYKJXXPEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(2)17(7-8-19-4)15-9-13(10-16)5-6-14(15)12(3)18/h5-6,9,11H,7-8H2,1-4H3.
What are the key properties of 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile?
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 113372801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).