5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid

C14H18BrNO3 — CID 115163884

IUPAC5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
SMILESCc1ccc(Br)cc1CCNC(=O)CCCC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-10-5-6-12(15)9-11(10)7-8-16-13(17)3-2-4-14(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyZOAOUPZPZKFOGF-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.67
Rot. Bonds7

About 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid

5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 115163884) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
PubChem CID115163884
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
SMILESCc1ccc(Br)cc1CCNC(=O)CCCC(=O)O
InChIInChI=1S/C14H18BrNO3/c1-10-5-6-12(15)9-11(10)7-8-16-13(17)3-2-4-14(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyZOAOUPZPZKFOGF-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid 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

N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-4-methylpentanamide
CID 115157613
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
CID 120524083
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
N-[2-(2,5-dimethylphenyl)ethyl]-4-(methylamino)butanamide
CID 115155771
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid (CID 115163884) is 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid is Cc1ccc(Br)cc1CCNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is ZOAOUPZPZKFOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-5-6-12(15)9-11(10)7-8-16-13(17)3-2-4-14(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid?
5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 115163884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).