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

C17H18BrNO2 — CID 116552604

IUPAC3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
SMILESCOc1ccc(CC(=O)C(N)Cc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrNO2/c1-21-17-8-7-13(9-14(17)18)11-16(20)15(19)10-12-5-3-2-4-6-12/h2-9,15H,10-11,19H2,1H3
InChIKeyIEBKEXBUIRFIOU-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.14
Rot. Bonds6

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

3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one (PubChem CID 116552604) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
PubChem CID116552604
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
SMILESCOc1ccc(CC(=O)C(N)Cc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrNO2/c1-21-17-8-7-13(9-14(17)18)11-16(20)15(19)10-12-5-3-2-4-6-12/h2-9,15H,10-11,19H2,1H3
InChIKeyIEBKEXBUIRFIOU-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
CID 116612395
3-amino-1,4-diphenylbutan-2-one
CID 20792391
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
2-amino-3-(3-bromo-4-methoxyphenyl)-N-methylpropanehydrazide
CID 116849075
(3-bromo-4-methoxyphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575347
phenacyl 2-(3-bromo-4-methoxyphenyl)acetate
CID 19132535
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
CID 103042497
2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
CID 89050069
N-[(3-bromo-4-methoxyphenyl)methyl]-2-phenylmethoxypropanamide
CID 60620947
3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one
CID 116552547
1-(2-amino-3-methoxyphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 107469003

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one (CID 116552604) is 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one is COc1ccc(CC(=O)C(N)Cc2ccccc2)cc1Br.
What is the InChIKey of 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one?
The InChIKey is IEBKEXBUIRFIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-21-17-8-7-13(9-14(17)18)11-16(20)15(19)10-12-5-3-2-4-6-12/h2-9,15H,10-11,19H2,1H3.
What are the key properties of 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one?
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one has a molecular weight of 348.24 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one is sourced from PubChem (CID 116552604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).