2-bromo-N-(2-but-3-ynoxyethyl)acetamide

C8H12BrNO2 — CID 170898987

IUPAC2-bromo-N-(2-but-3-ynoxyethyl)acetamide
SMILESC#CCCOCCNC(=O)CBr
InChIInChI=1S/C8H12BrNO2/c1-2-3-5-12-6-4-10-8(11)7-9/h1H,3-7H2,(H,10,11)
InChIKeyGEQYAVQSRTXVPQ-UHFFFAOYSA-N
MW234.09 g/mol
LogP0.54
Rot. Bonds6

About 2-bromo-N-(2-but-3-ynoxyethyl)acetamide

2-bromo-N-(2-but-3-ynoxyethyl)acetamide (PubChem CID 170898987) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is 2-bromo-N-(2-but-3-ynoxyethyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(2-but-3-ynoxyethyl)acetamide
PubChem CID170898987
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name2-bromo-N-(2-but-3-ynoxyethyl)acetamide
SMILESC#CCCOCCNC(=O)CBr
InChIInChI=1S/C8H12BrNO2/c1-2-3-5-12-6-4-10-8(11)7-9/h1H,3-7H2,(H,10,11)
InChIKeyGEQYAVQSRTXVPQ-UHFFFAOYSA-N
XLogP0.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(2-but-3-ynoxyethoxy)ethoxy]ethyl]carbamate
CID 146336566
2-bromo-N-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 90995903
tert-butyl N-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 11046862
2-bromo-N-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]acetamide
CID 164805844
N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]pent-4-ynamide
CID 176933394
tert-butyl 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90123742
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-bromoacetamide
CID 77078486
N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide
CID 118673921
methyl N-[2-[[2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]ethyl]carbamate
CID 177307402
N-[2-[2,2-bis(but-3-ynoxymethyl)-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 122551869
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-but-3-ynoxyethyl)acetamide?
The IUPAC name of 2-bromo-N-(2-but-3-ynoxyethyl)acetamide (CID 170898987) is 2-bromo-N-(2-but-3-ynoxyethyl)acetamide.
What is the SMILES notation for 2-bromo-N-(2-but-3-ynoxyethyl)acetamide?
The canonical SMILES for 2-bromo-N-(2-but-3-ynoxyethyl)acetamide is C#CCCOCCNC(=O)CBr.
What is the InChIKey of 2-bromo-N-(2-but-3-ynoxyethyl)acetamide?
The InChIKey is GEQYAVQSRTXVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-2-3-5-12-6-4-10-8(11)7-9/h1H,3-7H2,(H,10,11).
What are the key properties of 2-bromo-N-(2-but-3-ynoxyethyl)acetamide?
2-bromo-N-(2-but-3-ynoxyethyl)acetamide has a molecular weight of 234.09 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-but-3-ynoxyethyl)acetamide is sourced from PubChem (CID 170898987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).