4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one

C13H18BrNO2 — CID 116612395

IUPAC4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
SMILESCOc1ccc(CC(=O)C(C)C(C)N)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-8(9(2)15)12(16)7-10-4-5-13(17-3)11(14)6-10/h4-6,8-9H,7,15H2,1-3H3
InChIKeyZBTNCABHVHGBMP-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.55
Rot. Bonds5

About 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one

4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one (PubChem CID 116612395) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
PubChem CID116612395
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
SMILESCOc1ccc(CC(=O)C(C)C(C)N)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-8(9(2)15)12(16)7-10-4-5-13(17-3)11(14)6-10/h4-6,8-9H,7,15H2,1-3H3
InChIKeyZBTNCABHVHGBMP-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-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

3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
CID 89050069
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
CID 115154174
1-(3-bromo-4-methoxyphenyl)-3-(methylamino)propan-2-one
CID 116553852
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580018
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
4-amino-3-methyl-1-(4-methylphenyl)pentan-2-one
CID 116612281
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one?
The IUPAC name of 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one (CID 116612395) is 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one.
What is the SMILES notation for 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one?
The canonical SMILES for 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one is COc1ccc(CC(=O)C(C)C(C)N)cc1Br.
What is the InChIKey of 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one?
The InChIKey is ZBTNCABHVHGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(9(2)15)12(16)7-10-4-5-13(17-3)11(14)6-10/h4-6,8-9H,7,15H2,1-3H3.
What are the key properties of 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one?
4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one has a molecular weight of 300.20 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one is sourced from PubChem (CID 116612395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).