(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide

C11H12BrNO3 — CID 28834154

IUPAC(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
SMILESCNC(=O)[C@H](C)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C11H12BrNO3/c1-7(11(15)13-2)16-10-4-3-9(12)5-8(10)6-14/h3-7H,1-2H3,(H,13,15)/t7-/m0/s1
InChIKeyTWUYKDGCHSKHQL-ZETCQYMHSA-N
MW286.13 g/mol
LogP1.77
Rot. Bonds4

About (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide

(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide (PubChem CID 28834154) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
PubChem CID28834154
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
SMILESCNC(=O)[C@H](C)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C11H12BrNO3/c1-7(11(15)13-2)16-10-4-3-9(12)5-8(10)6-14/h3-7H,1-2H3,(H,13,15)/t7-/m0/s1
InChIKeyTWUYKDGCHSKHQL-ZETCQYMHSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.77
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)-2-(4-bromo-2-formylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7820119
2-(4-bromo-2-formylphenoxy)-N-butan-2-ylpropanamide
CID 43112259
2-(4-bromo-2-formylphenoxy)-N-cyclopentylpropanamide
CID 43082992
4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide
CID 7820103
(2R)-2-(4-bromo-2-formylphenoxy)-N-(cyclohexylmethyl)propanamide
CID 7820098
(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 41014399
2-[2-(2-aminopropyl)-4-bromophenoxy]-N-methylpropanamide
CID 54929525
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
CID 7820035
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
CID 7820033
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392989
5-bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)oxybenzaldehyde
CID 43083111
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide?
The IUPAC name of (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide (CID 28834154) is (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide?
The canonical SMILES for (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide is CNC(=O)[C@H](C)Oc1ccc(Br)cc1C=O.
What is the InChIKey of (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide?
The InChIKey is TWUYKDGCHSKHQL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-7(11(15)13-2)16-10-4-3-9(12)5-8(10)6-14/h3-7H,1-2H3,(H,13,15)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide?
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide has a molecular weight of 286.13 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide is sourced from PubChem (CID 28834154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).