N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide

C13H15Cl2NO — CID 170488489

IUPACN-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(Cl)c(CCl)c1
InChIInChI=1S/C13H15Cl2NO/c1-10(17)16-7-3-2-4-11-5-6-13(15)12(8-11)9-14/h2,4-6,8H,3,7,9H2,1H3,(H,16,17)
InChIKeyXSRTYGBGWDOSPI-UHFFFAOYSA-N
MW272.18 g/mol
LogP3.62
Rot. Bonds5

About N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide

N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide (PubChem CID 170488489) has the molecular formula C13H15Cl2NO and a molecular weight of 272.18 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
PubChem CID170488489
Molecular FormulaC13H15Cl2NO
Molecular Weight272.18 g/mol
Exact Mass271.05
IUPAC NameN-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(Cl)c(CCl)c1
InChIInChI=1S/C13H15Cl2NO/c1-10(17)16-7-3-2-4-11-5-6-13(15)12(8-11)9-14/h2,4-6,8H,3,7,9H2,1H3,(H,16,17)
InChIKeyXSRTYGBGWDOSPI-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-enyl]acetamide
CID 170488498
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488172
4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol
CID 170476378
N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide
CID 170489769
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488562
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide (CID 170488489) is N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(Cl)c(CCl)c1.
What is the InChIKey of N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide?
The InChIKey is XSRTYGBGWDOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-10(17)16-7-3-2-4-11-5-6-13(15)12(8-11)9-14/h2,4-6,8H,3,7,9H2,1H3,(H,16,17).
What are the key properties of N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide?
N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide has a molecular weight of 272.18 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170488489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).