N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide

C13H18BrNO3 — CID 171884118

IUPACN-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrNO3/c1-8-7-10(14)3-4-11(8)13(18)12(17)5-6-15-9(2)16/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16)
InChIKeyGAAITLMUHYUJNI-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.68
Rot. Bonds5

About N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171884118) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171884118
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrNO3/c1-8-7-10(14)3-4-11(8)13(18)12(17)5-6-15-9(2)16/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16)
InChIKeyGAAITLMUHYUJNI-UHFFFAOYSA-N
XLogP1.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-bromo-2-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831127
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884212
N-[3,4-dihydroxy-4-(4-methyl-3-pyridinyl)butyl]acetamide
CID 171882544
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide (CID 171884118) is N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(Br)cc1C.
What is the InChIKey of N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is GAAITLMUHYUJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8-7-10(14)3-4-11(8)13(18)12(17)5-6-15-9(2)16/h3-4,7,12-13,17-18H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 316.20 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171884118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).