2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium

C13H20BrN2O2+ — CID 2184742

IUPAC2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(OCC(=O)NCC[NH+](C)C)c(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-10-4-5-12(11(14)8-10)18-9-13(17)15-6-7-16(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)/p+1
InChIKeyGMVBTJRPRGEAHA-UHFFFAOYSA-O
MW316.22 g/mol
LogP0.40
Rot. Bonds6

About 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium

2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium (PubChem CID 2184742) has the molecular formula C13H20BrN2O2+ and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium
PubChem CID2184742
Molecular FormulaC13H20BrN2O2+
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium
SMILESCc1ccc(OCC(=O)NCC[NH+](C)C)c(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-10-4-5-12(11(14)8-10)18-9-13(17)15-6-7-16(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)/p+1
InChIKeyGMVBTJRPRGEAHA-UHFFFAOYSA-O
XLogP0.40
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-bromo-4-methylphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9372061
2-(2-bromo-4-methylphenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636543
2-(2-bromo-4-methylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 744767
2-(2-bromo-4-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 7949226
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106123697
2-(2-bromo-4-methylphenoxy)-N-(3-morpholin-4-ylpropyl)acetamide
CID 5146954
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(4-methoxyphenoxy)acetohydrazide
CID 4634264
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 9370222
4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methoxybutanoic acid
CID 103153136
2-(2-bromo-4-methylphenoxy)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751462
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium (CID 2184742) is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium is Cc1ccc(OCC(=O)NCC[NH+](C)C)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium?
The InChIKey is GMVBTJRPRGEAHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19BrN2O2/c1-10-4-5-12(11(14)8-10)18-9-13(17)15-6-7-16(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,15,17)/p+1.
What are the key properties of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium?
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium has a molecular weight of 316.22 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 2184742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).