2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide

C14H18BrNO3 — CID 60718458

IUPAC2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)Oc1ccc(C=O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-4-9(2)16-14(18)10(3)19-13-6-5-11(8-17)7-12(13)15/h5-10H,4H2,1-3H3,(H,16,18)
InChIKeyIUPWRISOTDENTJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.94
Rot. Bonds6

About 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide

2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide (PubChem CID 60718458) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide
PubChem CID60718458
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)Oc1ccc(C=O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-4-9(2)16-14(18)10(3)19-13-6-5-11(8-17)7-12(13)15/h5-10H,4H2,1-3H3,(H,16,18)
InChIKeyIUPWRISOTDENTJ-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.94
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

(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
CID 1234554
2-(2-bromo-4-methoxyphenoxy)-N-butan-2-ylpropanamide
CID 104704703
2-(4-bromo-2-formylphenoxy)-N-butan-2-ylpropanamide
CID 43112259
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
N-butan-2-yl-2-(4-formylphenoxy)propanamide
CID 43117148
2-(2-bromo-4-formylphenoxy)-N-(3-methoxypropyl)propanamide
CID 60718482
2-(2-fluoro-4-formylphenoxy)-N-pentan-2-ylpropanamide
CID 103850004
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dimethylphenoxy)propanamide
CID 9173478
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
CID 120508965
3-bromo-4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzaldehyde
CID 60643504

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide?
The IUPAC name of 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide (CID 60718458) is 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide?
The canonical SMILES for 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)Oc1ccc(C=O)cc1Br.
What is the InChIKey of 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide?
The InChIKey is IUPWRISOTDENTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-9(2)16-14(18)10(3)19-13-6-5-11(8-17)7-12(13)15/h5-10H,4H2,1-3H3,(H,16,18).
What are the key properties of 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide?
2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide has a molecular weight of 328.21 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide is sourced from PubChem (CID 60718458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).