2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide

C13H17BrN2O2 — CID 102978755

IUPAC2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
SMILESC=CCCOCCNC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H17BrN2O2/c1-2-3-7-18-8-6-16-13(17)11-5-4-10(14)9-12(11)15/h2,4-5,9H,1,3,6-8,15H2,(H,16,17)
InChIKeyUUDTXYBCJDLYGS-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.35
Rot. Bonds7

About 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide

2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide (PubChem CID 102978755) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
PubChem CID102978755
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
SMILESC=CCCOCCNC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H17BrN2O2/c1-2-3-7-18-8-6-16-13(17)11-5-4-10(14)9-12(11)15/h2,4-5,9H,1,3,6-8,15H2,(H,16,17)
InChIKeyUUDTXYBCJDLYGS-UHFFFAOYSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
CID 103855682
2-amino-N-(2-but-3-enoxyethyl)-5-hydroxybenzamide
CID 114182874
4-bromo-N-(2-but-3-enoxyethyl)-2-(trifluoromethyl)benzamide
CID 103925091
5-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391871
4-amino-N-(2-but-3-enoxyethyl)-2-methoxybenzamide
CID 106391867
3-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391815
2-amino-4-bromo-N-[3-(2-methylpropoxy)propyl]benzamide
CID 79713860
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120695948
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
2-amino-4-bromo-N-(3-methylbutyl)benzamide
CID 79714251
2-(2-aminophenyl)-N-(2-but-3-enoxyethyl)acetamide
CID 103950989

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide?
The IUPAC name of 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide (CID 102978755) is 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide is C=CCCOCCNC(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide?
The InChIKey is UUDTXYBCJDLYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-2-3-7-18-8-6-16-13(17)11-5-4-10(14)9-12(11)15/h2,4-5,9H,1,3,6-8,15H2,(H,16,17).
What are the key properties of 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide?
2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide has a molecular weight of 313.19 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide is sourced from PubChem (CID 102978755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).