2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide

C15H20BrNO3 — CID 2922415

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)NCC2CCCO2)cc(C)c1Br
InChIInChI=1S/C15H20BrNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-8-12-4-3-5-19-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyKLKRVYWGKCEDSY-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.74
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide

2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2922415) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2922415
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)NCC2CCCO2)cc(C)c1Br
InChIInChI=1S/C15H20BrNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-8-12-4-3-5-19-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,18)
InChIKeyKLKRVYWGKCEDSY-UHFFFAOYSA-N
XLogP2.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
2-(3-methyl-4-propan-2-ylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41099396
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9338818
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9338815
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
2-naphthalen-2-yloxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 874788
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404420
2-(5,6-dimethylpyridazin-3-yl)oxy-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95352905
4-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]benzoic acid
CID 60698794
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 39819010
2-[3-(3-methylbutoxy)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 5059346

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide (CID 2922415) is 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide is Cc1cc(OCC(=O)NCC2CCCO2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KLKRVYWGKCEDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-6-13(7-11(2)15(10)16)20-9-14(18)17-8-12-4-3-5-19-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 342.23 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2922415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).