N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide

C12H16BrNO5 — CID 170831371

IUPACN-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1cc(C(O)C(O)CNC(C)=O)cc(Br)c1O
InChIInChI=1S/C12H16BrNO5/c1-6(15)14-5-9(16)11(17)7-3-8(13)12(18)10(4-7)19-2/h3-4,9,11,16-18H,5H2,1-2H3,(H,14,15)
InChIKeyODZFHYAPRCRQMH-UHFFFAOYSA-N
MW334.17 g/mol
LogP0.69
Rot. Bonds5

About N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170831371) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170831371
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC NameN-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCOc1cc(C(O)C(O)CNC(C)=O)cc(Br)c1O
InChIInChI=1S/C12H16BrNO5/c1-6(15)14-5-9(16)11(17)7-3-8(13)12(18)10(4-7)19-2/h3-4,9,11,16-18H,5H2,1-2H3,(H,14,15)
InChIKeyODZFHYAPRCRQMH-UHFFFAOYSA-N
XLogP0.69
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859246
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831307
N-[3-(4-amino-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830189
N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831287
N-[3-(4-cyano-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830549
N-[3-(5-acetyl-2-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830619
N-[2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propyl]acetamide
CID 170830397
N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829972
N-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829656

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide (CID 170831371) is N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide is COc1cc(C(O)C(O)CNC(C)=O)cc(Br)c1O.
What is the InChIKey of N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is ODZFHYAPRCRQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5/c1-6(15)14-5-9(16)11(17)7-3-8(13)12(18)10(4-7)19-2/h3-4,9,11,16-18H,5H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 334.17 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170831371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).