N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide

C13H16BrNO2 — CID 53432096

IUPACN-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(OCC=CCBr)cc1
InChIInChI=1S/C13H16BrNO2/c1-11(16)15-10-12-4-6-13(7-5-12)17-9-3-2-8-14/h2-7H,8-10H2,1H3,(H,15,16)
InChIKeyUIIYTJZXACEERL-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.65
Rot. Bonds6

About N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide

N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide (PubChem CID 53432096) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide
PubChem CID53432096
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(OCC=CCBr)cc1
InChIInChI=1S/C13H16BrNO2/c1-11(16)15-10-12-4-6-13(7-5-12)17-9-3-2-8-14/h2-7H,8-10H2,1H3,(H,15,16)
InChIKeyUIIYTJZXACEERL-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]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

methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
N-[(4-ethenoxyphenyl)methyl]acetamide
CID 58445947
ethane;N-[(4-ethylphenyl)methyl]acetamide
CID 143474952
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769
1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
CID 102298902
N-[[4-[(E)-3-aminooxyprop-1-enyl]phenyl]methyl]acetamide
CID 171795157
N-[4-(4-chlorobut-2-enoxy)phenyl]acetamide
CID 77051372
N-[(4-iodophenyl)methyl]acetamide
CID 23111624

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide (CID 53432096) is N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide is CC(=O)NCc1ccc(OCC=CCBr)cc1.
What is the InChIKey of N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide?
The InChIKey is UIIYTJZXACEERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-11(16)15-10-12-4-6-13(7-5-12)17-9-3-2-8-14/h2-7H,8-10H2,1H3,(H,15,16).
What are the key properties of N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide?
N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide has a molecular weight of 298.18 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 53432096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).