2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial

C13H16N2O2 — CID 143930554

IUPAC2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial
SMILESCC(=C(C=O)C=O)N(C)N(C)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-11(12(9-16)10-17)14(2)15(3)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyYFZYRDJIKDKRGG-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.64
Rot. Bonds5

About 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial

2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial (PubChem CID 143930554) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial.

Molecular Properties

Compound Name2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial
PubChem CID143930554
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial
SMILESCC(=C(C=O)C=O)N(C)N(C)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-11(12(9-16)10-17)14(2)15(3)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyYFZYRDJIKDKRGG-UHFFFAOYSA-N
XLogP1.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial?
The IUPAC name of 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial (CID 143930554) is 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial.
What is the SMILES notation for 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial?
The canonical SMILES for 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial is CC(=C(C=O)C=O)N(C)N(C)c1ccccc1.
What is the InChIKey of 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial?
The InChIKey is YFZYRDJIKDKRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-11(12(9-16)10-17)14(2)15(3)13-7-5-4-6-8-13/h4-10H,1-3H3.
What are the key properties of 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial?
2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial has a molecular weight of 232.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-(N-methylanilino)amino]ethylidene]propanedial is sourced from PubChem (CID 143930554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).