4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide

C13H16BrNO3 — CID 112620752

IUPAC4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C13H16BrNO3/c1-9-6-11(14)7-10(8-16)13(9)18-5-3-4-12(17)15-2/h6-8H,3-5H2,1-2H3,(H,15,17)
InChIKeyILDCEHVFWACZOY-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.48
Rot. Bonds6

About 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide

4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide (PubChem CID 112620752) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
PubChem CID112620752
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C13H16BrNO3/c1-9-6-11(14)7-10(8-16)13(9)18-5-3-4-12(17)15-2/h6-8H,3-5H2,1-2H3,(H,15,17)
InChIKeyILDCEHVFWACZOY-UHFFFAOYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-methylbutanamide
CID 112619951
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
CID 114472688
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
CID 112620746
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
CID 114266287
4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
CID 112611484

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide?
The IUPAC name of 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide (CID 112620752) is 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide.
What is the SMILES notation for 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide?
The canonical SMILES for 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide is CNC(=O)CCCOc1c(C)cc(Br)cc1C=O.
What is the InChIKey of 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide?
The InChIKey is ILDCEHVFWACZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-6-11(14)7-10(8-16)13(9)18-5-3-4-12(17)15-2/h6-8H,3-5H2,1-2H3,(H,15,17).
What are the key properties of 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide?
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide has a molecular weight of 314.18 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide is sourced from PubChem (CID 112620752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).