(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide

C13H17Br2NO2 — CID 1234554

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-4-8(2)16-13(17)9(3)18-12-6-5-10(14)7-11(12)15/h5-9H,4H2,1-3H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyACBKARFLBWLKTB-IUCAKERBSA-N
MW379.09 g/mol
LogP3.89
Rot. Bonds5

About (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide

(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide (PubChem CID 1234554) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
PubChem CID1234554
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-4-8(2)16-13(17)9(3)18-12-6-5-10(14)7-11(12)15/h5-9H,4H2,1-3H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyACBKARFLBWLKTB-IUCAKERBSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-methoxyphenoxy)-N-butan-2-ylpropanamide
CID 104704703
2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide
CID 60718458
2-(4-bromo-2-formylphenoxy)-N-butan-2-ylpropanamide
CID 43112259
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
2-[2-(2-aminoethyl)-4-bromophenoxy]-N-butan-2-ylpropanamide
CID 60905305
2-(2-bromo-4-fluorophenoxy)-N-pentan-2-ylpropanamide
CID 43112360
(2R)-2-(2,4-dibromophenoxy)-N-(4-ethylphenyl)propanamide
CID 1234542
(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
(2S)-2-(2,4-dibromophenoxy)-N-[(2R)-2-ethylhexyl]propanamide
CID 40736866
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2,4-dibromophenoxy)propanamide
CID 40736855
(2R)-2-(2,4-dibromophenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 1019999

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide (CID 1234554) is (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide is CC[C@H](C)NC(=O)[C@H](C)Oc1ccc(Br)cc1Br.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide?
The InChIKey is ACBKARFLBWLKTB-IUCAKERBSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-4-8(2)16-13(17)9(3)18-12-6-5-10(14)7-11(12)15/h5-9H,4H2,1-3H3,(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide has a molecular weight of 379.09 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-(2,4-dibromophenoxy)propanamide is sourced from PubChem (CID 1234554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).