2-(4-bromo-2-formyl-6-methylphenoxy)butanamide

C12H14BrNO3 — CID 112620734

IUPAC2-(4-bromo-2-formyl-6-methylphenoxy)butanamide
SMILESCCC(Oc1c(C)cc(Br)cc1C=O)C(N)=O
InChIInChI=1S/C12H14BrNO3/c1-3-10(12(14)16)17-11-7(2)4-9(13)5-8(11)6-15/h4-6,10H,3H2,1-2H3,(H2,14,16)
InChIKeySMAWSFVPEYWVLC-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.21
Rot. Bonds5

About 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide

2-(4-bromo-2-formyl-6-methylphenoxy)butanamide (PubChem CID 112620734) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide.

Molecular Properties

Compound Name2-(4-bromo-2-formyl-6-methylphenoxy)butanamide
PubChem CID112620734
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-(4-bromo-2-formyl-6-methylphenoxy)butanamide
SMILESCCC(Oc1c(C)cc(Br)cc1C=O)C(N)=O
InChIInChI=1S/C12H14BrNO3/c1-3-10(12(14)16)17-11-7(2)4-9(13)5-8(11)6-15/h4-6,10H,3H2,1-2H3,(H2,14,16)
InChIKeySMAWSFVPEYWVLC-UHFFFAOYSA-N
XLogP2.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
CID 112620595
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanamide
CID 115961741
5-bromo-3-methyl-2-propan-2-yloxybenzaldehyde
CID 83901418
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
(2S)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 40771290
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
CID 112620746
2-(2-bromo-6-ethoxy-4-formylphenoxy)butanamide
CID 62901389
2-(2-formylphenoxy)butanamide
CID 62900622
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
2-(4-amino-2,5-dimethylphenoxy)butanamide
CID 63181047
2-(2-formyl-6-methylphenoxy)butanoic acid
CID 112611069
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961768

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide?
The IUPAC name of 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide (CID 112620734) is 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide.
What is the SMILES notation for 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide?
The canonical SMILES for 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide is CCC(Oc1c(C)cc(Br)cc1C=O)C(N)=O.
What is the InChIKey of 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide?
The InChIKey is SMAWSFVPEYWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-10(12(14)16)17-11-7(2)4-9(13)5-8(11)6-15/h4-6,10H,3H2,1-2H3,(H2,14,16).
What are the key properties of 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide?
2-(4-bromo-2-formyl-6-methylphenoxy)butanamide has a molecular weight of 300.15 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formyl-6-methylphenoxy)butanamide is sourced from PubChem (CID 112620734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).