2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal

C11H18N2O — CID 123169472

IUPAC2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal
SMILESC=C(C=O)C=CC(=C)N(C)CCNC
InChIInChI=1S/C11H18N2O/c1-10(9-14)5-6-11(2)13(4)8-7-12-3/h5-6,9,12H,1-2,7-8H2,3-4H3
InChIKeyYZCWBHPSHLVGKO-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.96
Rot. Bonds7

About 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal

2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal (PubChem CID 123169472) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal.

Molecular Properties

Compound Name2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal
PubChem CID123169472
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal
SMILESC=C(C=O)C=CC(=C)N(C)CCNC
InChIInChI=1S/C11H18N2O/c1-10(9-14)5-6-11(2)13(4)8-7-12-3/h5-6,9,12H,1-2,7-8H2,3-4H3
InChIKeyYZCWBHPSHLVGKO-UHFFFAOYSA-N
XLogP0.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal?
The IUPAC name of 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal (CID 123169472) is 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal.
What is the SMILES notation for 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal?
The canonical SMILES for 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal is C=C(C=O)C=CC(=C)N(C)CCNC.
What is the InChIKey of 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal?
The InChIKey is YZCWBHPSHLVGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-10(9-14)5-6-11(2)13(4)8-7-12-3/h5-6,9,12H,1-2,7-8H2,3-4H3.
What are the key properties of 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal?
2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal has a molecular weight of 194.28 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienal is sourced from PubChem (CID 123169472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).