N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide

C13H16ClNO — CID 81430050

IUPACN-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC/C=C/CCl)c(C)c1
InChIInChI=1S/C13H16ClNO/c1-10-5-6-12(11(2)9-10)13(16)15-8-4-3-7-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyOVXXLWLKESUJQA-ONEGZZNKSA-N
MW237.73 g/mol
LogP2.83
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide

N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide (PubChem CID 81430050) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide
PubChem CID81430050
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC/C=C/CCl)c(C)c1
InChIInChI=1S/C13H16ClNO/c1-10-5-6-12(11(2)9-10)13(16)15-8-4-3-7-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/b4-3+
InChIKeyOVXXLWLKESUJQA-ONEGZZNKSA-N
XLogP2.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-4-chlorobut-2-enyl]-2-(2,5-dimethylphenyl)acetamide
CID 81430040
N-[[4-(chloromethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233380
2-chloro-N-[(E)-4-chlorobut-2-enyl]benzamide
CID 81429750
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670858
N-(4-iodobutyl)-2,4-dimethylbenzamide
CID 106846408
2,4-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26713980
4-chloro-2-methyl-N-prop-2-enylbenzamide
CID 103775370
N-[(3-hydroxyphenyl)methyl]-2,4-dimethylbenzamide
CID 47292289
N-[(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzamide
CID 34485315

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide (CID 81430050) is N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC/C=C/CCl)c(C)c1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide?
The InChIKey is OVXXLWLKESUJQA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10-5-6-12(11(2)9-10)13(16)15-8-4-3-7-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide?
N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide has a molecular weight of 237.73 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 81430050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).