4-bromo-N-(2,4,6-trimethylphenyl)butanamide

C13H18BrNO — CID 18423533

IUPAC4-bromo-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCBr)c(C)c1
InChIInChI=1S/C13H18BrNO/c1-9-7-10(2)13(11(3)8-9)15-12(16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyVPWCNIKXLFXKCA-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.73
Rot. Bonds4

About 4-bromo-N-(2,4,6-trimethylphenyl)butanamide

4-bromo-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 18423533) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-bromo-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID18423533
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-bromo-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCBr)c(C)c1
InChIInChI=1S/C13H18BrNO/c1-9-7-10(2)13(11(3)8-9)15-12(16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyVPWCNIKXLFXKCA-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.73
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

N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 3078502
4-morpholin-4-ium-4-yl-N-(2,4,6-trimethylphenyl)butanamide
CID 6942433
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
3-bromo-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 115571577
4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 47068848
3-(4-methylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 110858181
N-(2-chloro-4,6-dimethylphenyl)-5-hydroxypentanamide
CID 79018968
3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819
3-pyrrol-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 46261847
4-(2-methylpyridin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 8717688
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-bromo-N-(2,4,6-trimethylphenyl)butanamide (CID 18423533) is 4-bromo-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-bromo-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-bromo-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCBr)c(C)c1.
What is the InChIKey of 4-bromo-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is VPWCNIKXLFXKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-7-10(2)13(11(3)8-9)15-12(16)5-4-6-14/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-bromo-N-(2,4,6-trimethylphenyl)butanamide?
4-bromo-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 284.20 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 18423533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).