4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile

C15H18N2O3 — CID 133459170

IUPAC4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCC2(C)OCCO2)c1
InChIInChI=1S/C15H18N2O3/c1-11(18)12-3-4-13(10-16)14(9-12)17-6-5-15(2)19-7-8-20-15/h3-4,9,17H,5-8H2,1-2H3
InChIKeyQSIHPBMSGXWOOQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.33
Rot. Bonds5

About 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile

4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile (PubChem CID 133459170) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
PubChem CID133459170
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCCC2(C)OCCO2)c1
InChIInChI=1S/C15H18N2O3/c1-11(18)12-3-4-13(10-16)14(9-12)17-6-5-15(2)19-7-8-20-15/h3-4,9,17H,5-8H2,1-2H3
InChIKeyQSIHPBMSGXWOOQ-UHFFFAOYSA-N
XLogP2.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
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4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
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4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-acetyl-2-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 133458425
4-(5-acetyl-2-cyanoanilino)-N-cyclopropylbutanamide
CID 133456217
4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile
CID 133457322
4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile
CID 137273757

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile (CID 133459170) is 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCCC2(C)OCCO2)c1.
What is the InChIKey of 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile?
The InChIKey is QSIHPBMSGXWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(18)12-3-4-13(10-16)14(9-12)17-6-5-15(2)19-7-8-20-15/h3-4,9,17H,5-8H2,1-2H3.
What are the key properties of 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile?
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133459170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).