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

C13H16ClNO — CID 170488172

IUPACN-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(CCl)cc1
InChIInChI=1S/C13H16ClNO/c1-11(16)15-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8H,3,9-10H2,1H3,(H,15,16)
InChIKeyWJQUTJFMCCFBIO-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.96
Rot. Bonds5

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

N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide (PubChem CID 170488172) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
PubChem CID170488172
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(CCl)cc1
InChIInChI=1S/C13H16ClNO/c1-11(16)15-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8H,3,9-10H2,1H3,(H,15,16)
InChIKeyWJQUTJFMCCFBIO-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.96
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'}

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Related Compounds

N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071
N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488489
N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-enyl]acetamide
CID 170488498
N-[4-[4-(hydrazinecarbonyl)phenyl]but-3-enyl]acetamide
CID 170489043
N-[4-(4-sulfamoylphenyl)but-3-enyl]acetamide
CID 170489078
N-[4-(4-acetamidobut-1-enyl)phenyl]-3-oxobutanamide
CID 170489616
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(4-phenylmethoxyphenyl)but-3-enyl]acetamide
CID 170489660

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide (CID 170488172) is N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(CCl)cc1.
What is the InChIKey of N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide?
The InChIKey is WJQUTJFMCCFBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-11(16)15-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8H,3,9-10H2,1H3,(H,15,16).
What are the key properties of N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide?
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide has a molecular weight of 237.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170488172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).