2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide

C12H17BrN2O4 — CID 168593825

IUPAC2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Br)c(NCC(O)CO)c1
InChIInChI=1S/C12H17BrN2O4/c1-14-12(18)7-19-9-2-3-10(13)11(4-9)15-5-8(17)6-16/h2-4,8,15-17H,5-7H2,1H3,(H,14,18)
InChIKeyVLAUQQAZPGHOBD-UHFFFAOYSA-N
MW333.18 g/mol
LogP0.34
Rot. Bonds7

About 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide

2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide (PubChem CID 168593825) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide
PubChem CID168593825
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(Br)c(NCC(O)CO)c1
InChIInChI=1S/C12H17BrN2O4/c1-14-12(18)7-19-9-2-3-10(13)11(4-9)15-5-8(17)6-16/h2-4,8,15-17H,5-7H2,1H3,(H,14,18)
InChIKeyVLAUQQAZPGHOBD-UHFFFAOYSA-N
XLogP0.34
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
2-(3-bromophenoxy)-N-(2,3-dihydroxypropyl)acetamide
CID 66174959
3-(2-bromo-5-methoxyanilino)-2-methylpropan-1-ol
CID 115872019
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
N-(2,3-dihydroxypropyl)-2-(3-methylphenoxy)acetamide
CID 66177924
2-(4-methoxyphenoxy)-N-methylacetamide
CID 606867
2-(4-chlorophenoxy)-N-(2,3-dihydroxypropyl)acetamide
CID 66177064
methyl 2-[3-[(3-chloro-2-hydroxypropyl)amino]-4-methoxyphenoxy]acetate
CID 168637947
3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
CID 168597062
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide (CID 168593825) is 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(Br)c(NCC(O)CO)c1.
What is the InChIKey of 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide?
The InChIKey is VLAUQQAZPGHOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-14-12(18)7-19-9-2-3-10(13)11(4-9)15-5-8(17)6-16/h2-4,8,15-17H,5-7H2,1H3,(H,14,18).
What are the key properties of 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide?
2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide has a molecular weight of 333.18 g/mol, XLogP of 0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide is sourced from PubChem (CID 168593825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).