5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide

C14H18BrNO2 — CID 103855682

IUPAC5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
SMILESC=CCCOCCNC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO2/c1-3-4-8-18-9-7-16-14(17)13-10-12(15)6-5-11(13)2/h3,5-6,10H,1,4,7-9H2,2H3,(H,16,17)
InChIKeyOTBAONPJDFJROZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.08
Rot. Bonds7

About 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide

5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide (PubChem CID 103855682) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
PubChem CID103855682
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
SMILESC=CCCOCCNC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C14H18BrNO2/c1-3-4-8-18-9-7-16-14(17)13-10-12(15)6-5-11(13)2/h3,5-6,10H,1,4,7-9H2,2H3,(H,16,17)
InChIKeyOTBAONPJDFJROZ-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
CID 103857022
2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
CID 102978755
3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 106398501
4-bromo-N-(2-but-3-enoxyethyl)-2-(trifluoromethyl)benzamide
CID 103925091
5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
CID 71998630
4-(2-but-3-enoxyethylcarbamoyl)-3-methylbenzenesulfonyl chloride
CID 106398497
2-amino-N-(2-but-3-enoxyethyl)-5-hydroxybenzamide
CID 114182874
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
CID 106405052
N-(2-but-3-enoxyethyl)-4-fluoro-3-methylbenzamide
CID 103855610
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500891
5-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391871

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide (CID 103855682) is 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide is C=CCCOCCNC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide?
The InChIKey is OTBAONPJDFJROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-4-8-18-9-7-16-14(17)13-10-12(15)6-5-11(13)2/h3,5-6,10H,1,4,7-9H2,2H3,(H,16,17).
What are the key properties of 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide?
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide has a molecular weight of 312.21 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide is sourced from PubChem (CID 103855682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).