(2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal

C12H18N2O2 — CID 142524050

IUPAC(2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal
SMILESCN(/C=C\C=C(\N)C=O)C1CC2(COC2)C1
InChIInChI=1S/C12H18N2O2/c1-14(4-2-3-10(13)7-15)11-5-12(6-11)8-16-9-12/h2-4,7,11H,5-6,8-9,13H2,1H3/b4-2-,10-3+
InChIKeyHAXDNEYDIVVSSI-BSFUJLAYSA-N
MW222.29 g/mol
LogP0.65
Rot. Bonds4

About (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal

(2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal (PubChem CID 142524050) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal
PubChem CID142524050
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal
SMILESCN(/C=C\C=C(\N)C=O)C1CC2(COC2)C1
InChIInChI=1S/C12H18N2O2/c1-14(4-2-3-10(13)7-15)11-5-12(6-11)8-16-9-12/h2-4,7,11H,5-6,8-9,13H2,1H3/b4-2-,10-3+
InChIKeyHAXDNEYDIVVSSI-BSFUJLAYSA-N
XLogP0.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal?
The IUPAC name of (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal (CID 142524050) is (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal?
The canonical SMILES for (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal is CN(/C=C\C=C(\N)C=O)C1CC2(COC2)C1.
What is the InChIKey of (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal?
The InChIKey is HAXDNEYDIVVSSI-BSFUJLAYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-14(4-2-3-10(13)7-15)11-5-12(6-11)8-16-9-12/h2-4,7,11H,5-6,8-9,13H2,1H3/b4-2-,10-3+.
What are the key properties of (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal?
(2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal has a molecular weight of 222.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-amino-5-[methyl(2-oxaspiro[3.3]heptan-6-yl)amino]penta-2,4-dienal is sourced from PubChem (CID 142524050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).