4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride

C13H15ClN2O2 — CID 123561810

IUPAC4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
SMILESCN(C)CC=CC(=O)Nc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H15ClN2O2/c1-16(2)9-3-4-12(17)15-11-7-5-10(6-8-11)13(14)18/h3-8H,9H2,1-2H3,(H,15,17)
InChIKeyUFTHOHNINYMPRS-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.12
Rot. Bonds5

About 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride

4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride (PubChem CID 123561810) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride.

Molecular Properties

Compound Name4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
PubChem CID123561810
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
SMILESCN(C)CC=CC(=O)Nc1ccc(C(=O)Cl)cc1
InChIInChI=1S/C13H15ClN2O2/c1-16(2)9-3-4-12(17)15-11-7-5-10(6-8-11)13(14)18/h3-8H,9H2,1-2H3,(H,15,17)
InChIKeyUFTHOHNINYMPRS-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-5-methylthiophene-2-carboxamide
CID 176557413
N-cyclohexyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135141538
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
CID 172614120
5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide
CID 163886350
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid
CID 163403948
5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
CID 138491249
4-acetamidobenzoyl chloride
CID 7010341

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride?
The IUPAC name of 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride (CID 123561810) is 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride.
What is the SMILES notation for 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride?
The canonical SMILES for 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride is CN(C)CC=CC(=O)Nc1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride?
The InChIKey is UFTHOHNINYMPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-16(2)9-3-4-12(17)15-11-7-5-10(6-8-11)13(14)18/h3-8H,9H2,1-2H3,(H,15,17).
What are the key properties of 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride?
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride has a molecular weight of 266.73 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride is sourced from PubChem (CID 123561810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).