2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide

C11H17BrN2O — CID 79101127

IUPAC2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide
SMILESCc1ccc(C)n1NC(=O)C(Br)C(C)C
InChIInChI=1S/C11H17BrN2O/c1-7(2)10(12)11(15)13-14-8(3)5-6-9(14)4/h5-7,10H,1-4H3,(H,13,15)
InChIKeyNODBMURYCAEXHY-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.59
Rot. Bonds3

About 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide

2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide (PubChem CID 79101127) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide
PubChem CID79101127
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide
SMILESCc1ccc(C)n1NC(=O)C(Br)C(C)C
InChIInChI=1S/C11H17BrN2O/c1-7(2)10(12)11(15)13-14-8(3)5-6-9(14)4/h5-7,10H,1-4H3,(H,13,15)
InChIKeyNODBMURYCAEXHY-UHFFFAOYSA-N
XLogP2.59
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-methyl-N-(4-methylphenyl)butanamide
CID 24690960
2-bromo-N-(2-hydroxyphenyl)-3-methylbutanamide
CID 14234666
2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide
CID 14234670
2-bromo-3-methyl-N-piperidin-1-ylbutanamide
CID 83012008
2-bromo-3-methyl-N-[1-(2-methylphenyl)propan-2-yl]butanamide
CID 54867370
5-[(2,5-dimethylpyrrol-1-yl)amino]-3-methyl-5-oxopentanoic acid
CID 79089982
2-bromo-3-methyl-N-(4-phenylphenyl)butanamide
CID 43244711
2-chloro-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 12800072
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 60913283
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide (CID 79101127) is 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide is Cc1ccc(C)n1NC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide?
The InChIKey is NODBMURYCAEXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-7(2)10(12)11(15)13-14-8(3)5-6-9(14)4/h5-7,10H,1-4H3,(H,13,15).
What are the key properties of 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide?
2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide has a molecular weight of 273.17 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,5-dimethylpyrrol-1-yl)-3-methylbutanamide is sourced from PubChem (CID 79101127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).