4-(4-aminophenyl)-1-bromobutan-2-one

C10H12BrNO — CID 89231280

IUPAC4-(4-aminophenyl)-1-bromobutan-2-one
SMILESNc1ccc(CCC(=O)CBr)cc1
InChIInChI=1S/C10H12BrNO/c11-7-10(13)6-3-8-1-4-9(12)5-2-8/h1-2,4-5H,3,6-7,12H2
InChIKeyFQIYHRKDSSAZSD-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.17
Rot. Bonds4

About 4-(4-aminophenyl)-1-bromobutan-2-one

4-(4-aminophenyl)-1-bromobutan-2-one (PubChem CID 89231280) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-bromobutan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-bromobutan-2-one
PubChem CID89231280
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name4-(4-aminophenyl)-1-bromobutan-2-one
SMILESNc1ccc(CCC(=O)CBr)cc1
InChIInChI=1S/C10H12BrNO/c11-7-10(13)6-3-8-1-4-9(12)5-2-8/h1-2,4-5H,3,6-7,12H2
InChIKeyFQIYHRKDSSAZSD-UHFFFAOYSA-N
XLogP2.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-aminophenyl)-1-bromobutan-2-one 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

1-(4-aminophenyl)hexan-3-one
CID 116605405
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
1-(4-aminophenyl)hex-5-yn-3-one
CID 116605362
1-(4-aminophenyl)nonan-3-one
CID 116605500
1-(4-aminophenyl)dec-9-en-3-one
CID 107010981
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
1-[(4-aminophenyl)methyl]-3-[4-(4-aminophenyl)-2-oxobutyl]urea
CID 160735036
4-(4-aminophenyl)-1-(2-fluorophenyl)butan-2-one
CID 116605498
3-(4-aminophenyl)-1-cyclopropylpropan-1-one
CID 115605902
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-bromobutan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1-bromobutan-2-one (CID 89231280) is 4-(4-aminophenyl)-1-bromobutan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-bromobutan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1-bromobutan-2-one is Nc1ccc(CCC(=O)CBr)cc1.
What is the InChIKey of 4-(4-aminophenyl)-1-bromobutan-2-one?
The InChIKey is FQIYHRKDSSAZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c11-7-10(13)6-3-8-1-4-9(12)5-2-8/h1-2,4-5H,3,6-7,12H2.
What are the key properties of 4-(4-aminophenyl)-1-bromobutan-2-one?
4-(4-aminophenyl)-1-bromobutan-2-one has a molecular weight of 242.12 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-bromobutan-2-one is sourced from PubChem (CID 89231280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).