2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate

C16H22N2O3 — CID 21018334

IUPAC2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
SMILESCC(=O)OCCNc1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C16H22N2O3/c1-12(19)20-8-7-18-14-5-6-15(13(9-14)10-17)21-11-16(2,3)4/h5-6,9,18H,7-8,11H2,1-4H3
InChIKeyIKNSFJLXTIZGMX-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.96
Rot. Bonds6

About 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate

2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate (PubChem CID 21018334) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
PubChem CID21018334
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
SMILESCC(=O)OCCNc1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C16H22N2O3/c1-12(19)20-8-7-18-14-5-6-15(13(9-14)10-17)21-11-16(2,3)4/h5-6,9,18H,7-8,11H2,1-4H3
InChIKeyIKNSFJLXTIZGMX-UHFFFAOYSA-N
XLogP2.96
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170
2-amino-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-4-(4-fluorophenyl)iminopent-2-enamide
CID 154529689
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
CID 142010259
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
3-(3,4-dicyanoanilino)propanamide
CID 107789225
2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide
CID 51088495
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
2-amino-5-[2-(2-methylprop-2-enoxy)ethylamino]benzonitrile
CID 114465249
methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
CID 153234423
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
The IUPAC name of 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate (CID 21018334) is 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate.
What is the SMILES notation for 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
The canonical SMILES for 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate is CC(=O)OCCNc1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
The InChIKey is IKNSFJLXTIZGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)20-8-7-18-14-5-6-15(13(9-14)10-17)21-11-16(2,3)4/h5-6,9,18H,7-8,11H2,1-4H3.
What are the key properties of 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate?
2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate has a molecular weight of 290.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate is sourced from PubChem (CID 21018334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).