N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide

C13H18BrNO3 — CID 171884117

IUPACN-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(CBr)c1
InChIInChI=1S/C13H18BrNO3/c1-9(16)15-6-5-12(17)13(18)11-4-2-3-10(7-11)8-14/h2-4,7,12-13,17-18H,5-6,8H2,1H3,(H,15,16)
InChIKeyUMOXECYSERUZED-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.50
Rot. Bonds6

About N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide

N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide (PubChem CID 171884117) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
PubChem CID171884117
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(CBr)c1
InChIInChI=1S/C13H18BrNO3/c1-9(16)15-6-5-12(17)13(18)11-4-2-3-10(7-11)8-14/h2-4,7,12-13,17-18H,5-6,8H2,1H3,(H,15,16)
InChIKeyUMOXECYSERUZED-UHFFFAOYSA-N
XLogP1.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
CID 171883576
N-[4-(3-bromo-4-hydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884139
4-(4-acetamido-1,2-dihydroxybutyl)-N-methylbenzamide
CID 171883542

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide (CID 171884117) is N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cccc(CBr)c1.
What is the InChIKey of N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The InChIKey is UMOXECYSERUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(16)15-6-5-12(17)13(18)11-4-2-3-10(7-11)8-14/h2-4,7,12-13,17-18H,5-6,8H2,1H3,(H,15,16).
What are the key properties of N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide has a molecular weight of 316.20 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171884117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).