N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide

C14H18BrNO2 — CID 115176955

IUPACN-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCCc1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO2/c1-10-3-5-13(15)9-12(10)7-8-16-14(18)6-4-11(2)17/h3,5,9H,4,6-8H2,1-2H3,(H,16,18)
InChIKeyNHAGYAWJADRIGG-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.79
Rot. Bonds6

About N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide

N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide (PubChem CID 115176955) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
PubChem CID115176955
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCCc1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO2/c1-10-3-5-13(15)9-12(10)7-8-16-14(18)6-4-11(2)17/h3,5,9H,4,6-8H2,1-2H3,(H,16,18)
InChIKeyNHAGYAWJADRIGG-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 115163884
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-4-methylpentanamide
CID 115157613
N-[2-(2,4-dimethylphenyl)ethyl]-4-oxopentanamide
CID 115176935
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
4-amino-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115155319

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide?
The IUPAC name of N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide (CID 115176955) is N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide.
What is the SMILES notation for N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide?
The canonical SMILES for N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide is CC(=O)CCC(=O)NCCc1cc(Br)ccc1C.
What is the InChIKey of N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide?
The InChIKey is NHAGYAWJADRIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-3-5-13(15)9-12(10)7-8-16-14(18)6-4-11(2)17/h3,5,9H,4,6-8H2,1-2H3,(H,16,18).
What are the key properties of N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide?
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide has a molecular weight of 312.21 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide is sourced from PubChem (CID 115176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).