N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide

C14H18BrNO2 — CID 115176137

IUPACN-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCC(C)(C)c1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO2/c1-9-5-6-11(15)7-12(9)14(3,4)8-16-13(18)10(2)17/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyGCAPKHHFFWCKOA-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.74
Rot. Bonds4

About N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide

N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide (PubChem CID 115176137) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide
PubChem CID115176137
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCC(C)(C)c1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO2/c1-9-5-6-11(15)7-12(9)14(3,4)8-16-13(18)10(2)17/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyGCAPKHHFFWCKOA-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152831
N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-cyano-2-methylpropanamide
CID 115175276
3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid
CID 115218391
3-amino-N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]cyclobutane-1-carboxamide
CID 115161764
1-(aminomethyl)-N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 115182837
N-[2-(2,5-dimethylphenyl)-2-methylpropyl]acetamide
CID 115191394
2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263701
N-[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]acetamide
CID 115191413
N-[2-(2,5-dimethylphenyl)-2-methylpropyl]-3-oxobutanamide
CID 115176650
N-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176113
2-(5-bromo-2-methylphenyl)-2-methylpropane-1-sulfonyl chloride
CID 116866437
N-(2-methyl-2-pyridin-4-ylpropyl)-2-oxopropanamide
CID 115176145

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide?
The IUPAC name of N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide (CID 115176137) is N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide.
What is the SMILES notation for N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide?
The canonical SMILES for N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide is CC(=O)C(=O)NCC(C)(C)c1cc(Br)ccc1C.
What is the InChIKey of N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide?
The InChIKey is GCAPKHHFFWCKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-5-6-11(15)7-12(9)14(3,4)8-16-13(18)10(2)17/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide?
N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide has a molecular weight of 312.21 g/mol, XLogP of 2.74, 4 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)-2-methylpropyl]-2-oxopropanamide is sourced from PubChem (CID 115176137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).