methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate

C14H20BrNO4 — CID 61499795

IUPACmethyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCOC(=O)C(C)NCC(O)COc1ccc(C)cc1Br
InChIInChI=1S/C14H20BrNO4/c1-9-4-5-13(12(15)6-9)20-8-11(17)7-16-10(2)14(18)19-3/h4-6,10-11,16-17H,7-8H2,1-3H3
InChIKeyXUWYEHKOCQGDFX-UHFFFAOYSA-N
MW346.22 g/mol
LogP1.65
Rot. Bonds7

About methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate

methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate (PubChem CID 61499795) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
PubChem CID61499795
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Namemethyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCOC(=O)C(C)NCC(O)COc1ccc(C)cc1Br
InChIInChI=1S/C14H20BrNO4/c1-9-4-5-13(12(15)6-9)20-8-11(17)7-16-10(2)14(18)19-3/h4-6,10-11,16-17H,7-8H2,1-3H3
InChIKeyXUWYEHKOCQGDFX-UHFFFAOYSA-N
XLogP1.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate with MolForge

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Related Compounds

2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901590
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713214
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909211
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914070
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931
1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
CID 63296401
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
CID 163467323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate (CID 61499795) is methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate is COC(=O)C(C)NCC(O)COc1ccc(C)cc1Br.
What is the InChIKey of methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate?
The InChIKey is XUWYEHKOCQGDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-9-4-5-13(12(15)6-9)20-8-11(17)7-16-10(2)14(18)19-3/h4-6,10-11,16-17H,7-8H2,1-3H3.
What are the key properties of methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate?
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate has a molecular weight of 346.22 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate is sourced from PubChem (CID 61499795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).