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

C13H16BrNO2 — CID 170489769

IUPACN-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(Br)c(CO)c1
InChIInChI=1S/C13H16BrNO2/c1-10(17)15-7-3-2-4-11-5-6-13(14)12(8-11)9-16/h2,4-6,8,16H,3,7,9H2,1H3,(H,15,17)
InChIKeyLDAOCPDMCYQOSI-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.48
Rot. Bonds5

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

N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide (PubChem CID 170489769) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide
PubChem CID170489769
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(Br)c(CO)c1
InChIInChI=1S/C13H16BrNO2/c1-10(17)15-7-3-2-4-11-5-6-13(14)12(8-11)9-16/h2,4-6,8,16H,3,7,9H2,1H3,(H,15,17)
InChIKeyLDAOCPDMCYQOSI-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488489
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-(4-bromo-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489764
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
CID 170489725
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-(4-sulfamoylphenyl)but-3-enyl]acetamide
CID 170489078
N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-enyl]acetamide
CID 170488498
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488172

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide (CID 170489769) is N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(Br)c(CO)c1.
What is the InChIKey of N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide?
The InChIKey is LDAOCPDMCYQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10(17)15-7-3-2-4-11-5-6-13(14)12(8-11)9-16/h2,4-6,8,16H,3,7,9H2,1H3,(H,15,17).
What are the key properties of N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide?
N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide has a molecular weight of 298.18 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-bromo-3-(hydroxymethyl)phenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170489769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).