N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide

C12H16BrNO4 — CID 171884139

IUPACN-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(O)c(Br)c1
InChIInChI=1S/C12H16BrNO4/c1-7(15)14-5-4-11(17)12(18)8-2-3-10(16)9(13)6-8/h2-3,6,11-12,16-18H,4-5H2,1H3,(H,14,15)
InChIKeyCDIYYJMIJIREHG-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.08
Rot. Bonds5

About N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171884139) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171884139
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC NameN-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(O)c(Br)c1
InChIInChI=1S/C12H16BrNO4/c1-7(15)14-5-4-11(17)12(18)8-2-3-10(16)9(13)6-8/h2-3,6,11-12,16-18H,4-5H2,1H3,(H,14,15)
InChIKeyCDIYYJMIJIREHG-UHFFFAOYSA-N
XLogP1.08
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[4-(3-amino-4-chlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882761
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639
N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
N-[3,4-dihydroxy-4-(1H-indol-5-yl)butyl]acetamide
CID 171883218
N-[4-(1-benzothiophen-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171883191

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide (CID 171884139) is N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(O)c(Br)c1.
What is the InChIKey of N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is CDIYYJMIJIREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-7(15)14-5-4-11(17)12(18)8-2-3-10(16)9(13)6-8/h2-3,6,11-12,16-18H,4-5H2,1H3,(H,14,15).
What are the key properties of N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 318.17 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171884139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).