acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane

C16H22N2O — CID 143456973

IUPACacetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane
SMILESC#C.C=C/C(=C\C)C(=O)Nc1ccccc1N.CC
InChIInChI=1S/C12H14N2O.C2H6.C2H2/c1-3-9(4-2)12(15)14-11-8-6-5-7-10(11)13;2*1-2/h3-8H,1,13H2,2H3,(H,14,15);1-2H3;1-2H/b9-4+;;
InChIKeyXGGDWUKWLUUBJT-HPJBNNNXSA-N
MW258.36 g/mol
LogP3.62
Rot. Bonds3

About acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane

acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane (PubChem CID 143456973) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane.

Molecular Properties

Compound Nameacetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane
PubChem CID143456973
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Nameacetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane
SMILESC#C.C=C/C(=C\C)C(=O)Nc1ccccc1N.CC
InChIInChI=1S/C12H14N2O.C2H6.C2H2/c1-3-9(4-2)12(15)14-11-8-6-5-7-10(11)13;2*1-2/h3-8H,1,13H2,2H3,(H,14,15);1-2H3;1-2H/b9-4+;;
InChIKeyXGGDWUKWLUUBJT-HPJBNNNXSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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N-(2-aminophenyl)-1-phosphanylformamide;ethane
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(2E)-N-(2-aminophenyl)-2-ethyl-5-methylhexa-2,4-dienamide;ethane
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CID 170283618
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Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane?
The IUPAC name of acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane (CID 143456973) is acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane.
What is the SMILES notation for acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane?
The canonical SMILES for acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane is C#C.C=C/C(=C\C)C(=O)Nc1ccccc1N.CC.
What is the InChIKey of acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane?
The InChIKey is XGGDWUKWLUUBJT-HPJBNNNXSA-N. The full InChI is InChI=1S/C12H14N2O.C2H6.C2H2/c1-3-9(4-2)12(15)14-11-8-6-5-7-10(11)13;2*1-2/h3-8H,1,13H2,2H3,(H,14,15);1-2H3;1-2H/b9-4+;;.
What are the key properties of acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane?
acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane has a molecular weight of 258.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane is sourced from PubChem (CID 143456973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).