1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one

C9H14N2O — CID 143480821

IUPAC1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one
SMILESC=C/C=C(\C=N\CC(C)=O)NC
InChIInChI=1S/C9H14N2O/c1-4-5-9(10-3)7-11-6-8(2)12/h4-5,7,10H,1,6H2,2-3H3/b9-5+,11-7+
InChIKeyFIFNSMMSJDVUOV-TWHYHQCRSA-N
MW166.22 g/mol
LogP0.94
Rot. Bonds5

About 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one

1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one (PubChem CID 143480821) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one.

Molecular Properties

Compound Name1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one
PubChem CID143480821
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one
SMILESC=C/C=C(\C=N\CC(C)=O)NC
InChIInChI=1S/C9H14N2O/c1-4-5-9(10-3)7-11-6-8(2)12/h4-5,7,10H,1,6H2,2-3H3/b9-5+,11-7+
InChIKeyFIFNSMMSJDVUOV-TWHYHQCRSA-N
XLogP0.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-7,7-difluoro-N,6-dimethylocta-1,3,5-trien-4-amine
CID 168926091
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833
butan-2-one;ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]formamide
CID 142225178
1-[[(E)-3-ethenyl-4-methylhex-2-enylidene]amino]propan-2-one
CID 143480873
(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide
CID 121464234
(E)-4-ethenyl-6-(2-oxopropylimino)hex-4-en-3-one;[(2E)-3-(methylcarbamothioyl)penta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480807
2-(2-chlorobut-2-enylideneamino)-N-methylacetamide
CID 123768719
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
CID 143474945
ethane;methane;[(2E)-1-methyliminopenta-2,4-dien-2-yl]urea;molecular hydrogen
CID 143290787
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
N-[(2Z)-penta-2,4-dien-2-yl]methanimine;propane
CID 171626628
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990

Frequently Asked Questions

What is the IUPAC name of 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one?
The IUPAC name of 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one (CID 143480821) is 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one.
What is the SMILES notation for 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one?
The canonical SMILES for 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one is C=C/C=C(\C=N\CC(C)=O)NC.
What is the InChIKey of 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one?
The InChIKey is FIFNSMMSJDVUOV-TWHYHQCRSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-5-9(10-3)7-11-6-8(2)12/h4-5,7,10H,1,6H2,2-3H3/b9-5+,11-7+.
What are the key properties of 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one?
1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one has a molecular weight of 166.22 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2E)-2-(methylamino)penta-2,4-dienylidene]amino]propan-2-one is sourced from PubChem (CID 143480821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).