2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide

C13H19BrN2O3 — CID 60901590

IUPAC2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
SMILESCNC(=O)CNCC(O)COc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-9-3-4-12(11(14)5-9)19-8-10(17)6-16-7-13(18)15-2/h3-5,10,16-17H,6-8H2,1-2H3,(H,15,18)
InChIKeyOECIHUDFASVLBH-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.83
Rot. Bonds7

About 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide

2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide (PubChem CID 60901590) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
PubChem CID60901590
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
SMILESCNC(=O)CNCC(O)COc1ccc(C)cc1Br
InChIInChI=1S/C13H19BrN2O3/c1-9-3-4-12(11(14)5-9)19-8-10(17)6-16-7-13(18)15-2/h3-5,10,16-17H,6-8H2,1-2H3,(H,15,18)
InChIKeyOECIHUDFASVLBH-UHFFFAOYSA-N
XLogP0.83
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909211
2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]-N-methylacetamide
CID 60712036
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795
1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
CID 63296401
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N-methylacetamide
CID 60901229
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909776
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
1-(2-bromo-4-methylphenoxy)-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]propan-2-ol
CID 106371950
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713214

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide (CID 60901590) is 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide is CNC(=O)CNCC(O)COc1ccc(C)cc1Br.
What is the InChIKey of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide?
The InChIKey is OECIHUDFASVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9-3-4-12(11(14)5-9)19-8-10(17)6-16-7-13(18)15-2/h3-5,10,16-17H,6-8H2,1-2H3,(H,15,18).
What are the key properties of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide?
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide has a molecular weight of 331.21 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide is sourced from PubChem (CID 60901590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).