4-(N-methylanilino)-3-oxobutanal

C11H13NO2 — CID 134923271

IUPAC4-(N-methylanilino)-3-oxobutanal
SMILESCN(CC(=O)CC=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-12(9-11(14)7-8-13)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3
InChIKeyPTXCXVINCZFHMS-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.28
Rot. Bonds5

About 4-(N-methylanilino)-3-oxobutanal

4-(N-methylanilino)-3-oxobutanal (PubChem CID 134923271) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-(N-methylanilino)-3-oxobutanal.

Molecular Properties

Compound Name4-(N-methylanilino)-3-oxobutanal
PubChem CID134923271
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-(N-methylanilino)-3-oxobutanal
SMILESCN(CC(=O)CC=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-12(9-11(14)7-8-13)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3
InChIKeyPTXCXVINCZFHMS-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)-3-(N-methylanilino)propan-2-one
CID 159401100
1-cyclohexyl-2-(N-methylanilino)ethanone
CID 12697074
N-methoxy-N-methyl-2-(N-methylanilino)acetamide
CID 121220639
N-(3,5-dioxopentyl)-N-methylbenzamide
CID 10243070
N-methyl-N-(2-trimethylsilylprop-2-enyl)aniline
CID 134905924
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one
CID 177230438
N,N-dibenzyl-2-(N-methylanilino)acetamide
CID 102294551
7-(N-methylanilino)hept-1-en-4-one
CID 70573973
(NE)-N-[1-amino-3-(N-methylanilino)propan-2-ylidene]hydroxylamine
CID 119092948
(E)-3-[dimethyl(phenyl)silyl]-4-(N-methylanilino)but-2-enal
CID 135058253
N-[2-(dimethylamino)ethyl]-2-(N-methylanilino)acetamide
CID 108994641
1-(2,5-dibromothiophen-3-yl)-2-(N-methylanilino)ethanone
CID 43227438

Frequently Asked Questions

What is the IUPAC name of 4-(N-methylanilino)-3-oxobutanal?
The IUPAC name of 4-(N-methylanilino)-3-oxobutanal (CID 134923271) is 4-(N-methylanilino)-3-oxobutanal.
What is the SMILES notation for 4-(N-methylanilino)-3-oxobutanal?
The canonical SMILES for 4-(N-methylanilino)-3-oxobutanal is CN(CC(=O)CC=O)c1ccccc1.
What is the InChIKey of 4-(N-methylanilino)-3-oxobutanal?
The InChIKey is PTXCXVINCZFHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12(9-11(14)7-8-13)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3.
What are the key properties of 4-(N-methylanilino)-3-oxobutanal?
4-(N-methylanilino)-3-oxobutanal has a molecular weight of 191.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylanilino)-3-oxobutanal is sourced from PubChem (CID 134923271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).