5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one

C13H18BrNO2 — CID 116596709

IUPAC5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1ccc(Br)c(CC(=O)CC(C)CN)c1
InChIInChI=1S/C13H18BrNO2/c1-9(8-15)5-11(16)6-10-7-12(17-2)3-4-13(10)14/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyNOBCCZKESJSFDG-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.55
Rot. Bonds6

About 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one

5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one (PubChem CID 116596709) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one
PubChem CID116596709
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1ccc(Br)c(CC(=O)CC(C)CN)c1
InChIInChI=1S/C13H18BrNO2/c1-9(8-15)5-11(16)6-10-7-12(17-2)3-4-13(10)14/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeyNOBCCZKESJSFDG-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 5-amino-1-(2-bromo-5-methoxyphenyl)-4-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

1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
CID 105102302
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
1-(2-bromo-5-methoxyphenyl)-3-(ethylamino)propan-2-one
CID 116562652
4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
CID 81013376
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
N-(3-amino-2-methylpropyl)-2-bromo-5-methoxybenzamide
CID 119996618
1-(2-bromo-5-methoxyphenyl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66145597
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one
CID 114973628
1-(2-bromo-5-methoxyphenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 65328007
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]acetamide
CID 119297083

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one?
The IUPAC name of 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one (CID 116596709) is 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one?
The canonical SMILES for 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one is COc1ccc(Br)c(CC(=O)CC(C)CN)c1.
What is the InChIKey of 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one?
The InChIKey is NOBCCZKESJSFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(8-15)5-11(16)6-10-7-12(17-2)3-4-13(10)14/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one?
5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one has a molecular weight of 300.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 116596709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).