4-(4-acetamidophenyl)-3-bromobutanoic acid

C12H14BrNO3 — CID 82351983

IUPAC4-(4-acetamidophenyl)-3-bromobutanoic acid
SMILESCC(=O)Nc1ccc(CC(Br)CC(=O)O)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(15)14-11-4-2-9(3-5-11)6-10(13)7-12(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyUYWOIPMIYRBRTO-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.43
Rot. Bonds5

About 4-(4-acetamidophenyl)-3-bromobutanoic acid

4-(4-acetamidophenyl)-3-bromobutanoic acid (PubChem CID 82351983) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-3-bromobutanoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-3-bromobutanoic acid
PubChem CID82351983
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-(4-acetamidophenyl)-3-bromobutanoic acid
SMILESCC(=O)Nc1ccc(CC(Br)CC(=O)O)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(15)14-11-4-2-9(3-5-11)6-10(13)7-12(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyUYWOIPMIYRBRTO-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
N-[4-(2-bromo-4-methylpentyl)phenyl]acetamide
CID 82255063
4-(4-acetamidophenyl)-3-bromo-4-oxobutanoic acid
CID 79786902
4-(4-acetamidophenyl)-3-(ethylamino)butanoic acid
CID 82350787
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
4-(4-acetamidophenyl)-3-(2-methoxyethylamino)butanoic acid
CID 82350789
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
N-[4-[(2S)-2-amino-3-fluoropropyl]phenyl]acetamide
CID 71050354
N-[4-(2-amino-2-phenylethyl)phenyl]acetamide
CID 62719671
N-[4-(2-bromopentyl)phenyl]-3-methylbutanamide
CID 82259405
N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide
CID 82259344
2-methoxy-3-[4-(propanoylamino)phenyl]propanoic acid
CID 155057390

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-3-bromobutanoic acid?
The IUPAC name of 4-(4-acetamidophenyl)-3-bromobutanoic acid (CID 82351983) is 4-(4-acetamidophenyl)-3-bromobutanoic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)-3-bromobutanoic acid?
The canonical SMILES for 4-(4-acetamidophenyl)-3-bromobutanoic acid is CC(=O)Nc1ccc(CC(Br)CC(=O)O)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-3-bromobutanoic acid?
The InChIKey is UYWOIPMIYRBRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(15)14-11-4-2-9(3-5-11)6-10(13)7-12(16)17/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(4-acetamidophenyl)-3-bromobutanoic acid?
4-(4-acetamidophenyl)-3-bromobutanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-3-bromobutanoic acid is sourced from PubChem (CID 82351983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).