2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide

C13H18BrNO — CID 24710246

IUPAC2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
SMILESCc1ccc(C)c(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C13H18BrNO/c1-8(2)12(14)13(16)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,15,16)
InChIKeyMBXMTSMFCMBAOO-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.66
Rot. Bonds3

About 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide

2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide (PubChem CID 24710246) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
PubChem CID24710246
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
SMILESCc1ccc(C)c(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C13H18BrNO/c1-8(2)12(14)13(16)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,15,16)
InChIKeyMBXMTSMFCMBAOO-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2R)-2-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbutanamide
CID 7079973
(2S)-N-(2,5-dimethylphenyl)-2-methylsulfonylpropanamide
CID 94024925
2-bromo-3-methyl-N-(4-methylphenyl)butanamide
CID 24690960
(2S)-2-amino-N-(2,5-dimethylphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119669266
2-bromo-N-(2,5-dimethylphenyl)-3-oxo-3-phenylpropanamide
CID 20762654
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 107591742
(2S)-2-(4-bromophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 7376118
2-bromo-N-(2-hydroxyphenyl)-3-methylbutanamide
CID 14234666

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide (CID 24710246) is 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide is Cc1ccc(C)c(NC(=O)C(Br)C(C)C)c1.
What is the InChIKey of 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide?
The InChIKey is MBXMTSMFCMBAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-8(2)12(14)13(16)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,15,16).
What are the key properties of 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide?
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide has a molecular weight of 284.20 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide is sourced from PubChem (CID 24710246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).